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Sample records for doped small molecular

  1. Stable inverted small molecular organic solar cells using a p-doped optical spacer.

    PubMed

    Lee, Sang-Hoon; Seo, Ji-Won; Lee, Jung-Yong

    2015-01-01

    We report inverted small molecular organic solar cells using a doped window layer as an optical spacer. The optical spacer was used to shift the optical field distribution inside the active layers, generating more charge carriers from sunlight. In this report, N,N,N',N'-tetrakis(4-methoxyphenyl)-benzidine (MeO-TPD) was doped with 2,2-(perfluoronaphthalene-2,6-diylidene)dimalononitrile (F6-TCNNQ), a p-type dopant material. P-doped MeO-TPD was adopted as an optical spacer because it has a large energy band gap, and its conductivity can be increased by several orders of magnitude through a doping process. As a result, a power conversion efficiency of 4.15% was achieved with the doped window layer of optimized thickness. Lastly, we present significantly improved stability of the inverted devices with the MeO-TPD layer. PMID:25407588

  2. The Electric and Optical Properties of Doped Small Molecular Organic Light-Emitting Devices

    SciTech Connect

    Kwang-Ohk Cheon

    2003-08-05

    Organic light-emitting devices (OLEDs) constitute a new and exciting emissive display technology. In general, the basic OLED structure consists of a stack of fluorescent organic layers sandwiched between a transparent conducting-anode and metallic cathode. When an appropriate bias is applied to the device, holes are injected from the anode and electrons from the cathode; some of the recombination events between the holes and electrons result in electroluminescence (EL). Until now, most of the efforts in developing OLEDs have focused on display applications, hence on devices within the visible range. However some organic devices have been developed for ultraviolet or infrared emission. Various aspects of the device physics of doped small molecular OLEDs were described and discussed. The doping layer thickness and concentration were varied systematically to study their effects on device performances, energy transfer, and turn-off dynamics. Low-energy-gap DCM2 guest molecules, in either {alpha}-NPD or DPVBi host layers, are optically efficient fluorophores but also generate deep carrier trap-sites. Since their traps reduce the carrier mobility, the current density decreases with increased doping concentration. At the same time, due to efficient energy transfer, the quantum efficiency of the devices is improved by light doping or thin doping thickness, in comparison with the undoped neat devices. However, heavy doping induces concentration quenching effects. Thus, the doping concentration and doping thickness may be optimized for best performance.

  3. Molecularly doped metals.

    PubMed

    Avnir, David

    2014-02-18

    The many millions of organic, inorganic, and bioorganic molecules represent a very rich library of chemical, biological, and physical properties that do not show up among the approximately 100 metals. The ability to imbue metals with any of these molecular properties would open up tremendous potential for the development of new materials. In addition to their traditional features and their traditional applications, metals would have new traits, which would merge their classical virtues such as conductivity and catalytic activity with the diverse properties of these molecules. In this Account, we describe a new materials methodology, which enables, for the first time, the incorporation and entrapment of small organic molecules, polymers, and biomolecules within metals. These new materials are denoted dopant@metal. The creation of dopant@metal yields new properties that are more than or different from the sum of the individual properties of the two components. So far we have developed methods for the doping of silver, copper, gold, iron, palladium, platinum, and some of their alloys, as well as Hg-Ag amalgams. We have successfully altered classical metal properties (such as conductivity), induced unorthodox properties (such as rendering a metal acidic or basic), used metals as heterogeneous matrices for homogeneous catalysts, and formed new metallic catalysts such as metals doped with organometallic complexes. In addition, we have created materials that straddle the border between polymers and metals, we have entrapped enzymes to form bioactive metals, we have induced chirality within metals, we have made corrosion-resistant iron, we formed efficient biocidal materials, and we demonstrated a new concept for batteries. We have developed a variety of methods for synthesizing dopant@metals including aqueous homogeneous and heterogeneous reductions of the metal cations, reductions in DMF, electrochemical entrapments, thermal decompositions of zerovalent metal carbonyls

  4. Small molecules make big differences: molecular doping effects on electronic and optical properties of phosphorene

    NASA Astrophysics Data System (ADS)

    Jing, Yu; Tang, Qing; He, Peng; Zhou, Zhen; Shen, Panwen

    2015-03-01

    Systematical computations on the density functional theory were performed to investigate the adsorption of three typical organic molecules, tetracyanoquinodimethane (TCNQ), tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF), on the surface of phosphorene monolayers and thicker layers. There exist considerable charge transfer and strong non-covalent interaction between these molecules and phosphorene. In particular, the band gap of phosphorene decreases dramatically due to the molecular modification and can be further tuned by applying an external electric field. Meanwhile, surface molecular modification has proven to be an effective way to enhance the light harvesting of phosphorene in different directions. Our results predict a flexible method toward modulating the electronic and optical properties of phosphorene and shed light on its experimental applications.

  5. Small molecules make big differences: molecular doping effects on electronic and optical properties of phosphorene.

    PubMed

    Jing, Yu; Tang, Qing; He, Peng; Zhou, Zhen; Shen, Panwen

    2015-03-01

    Systematical computations on the density functional theory were performed to investigate the adsorption of three typical organic molecules, tetracyanoquinodimethane (TCNQ), tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF), on the surface of phosphorene monolayers and thicker layers. There exist considerable charge transfer and strong non-covalent interaction between these molecules and phosphorene. In particular, the band gap of phosphorene decreases dramatically due to the molecular modification and can be further tuned by applying an external electric field. Meanwhile, surface molecular modification has proven to be an effective way to enhance the light harvesting of phosphorene in different directions. Our results predict a flexible method toward modulating the electronic and optical properties of phosphorene and shed light on its experimental applications. PMID:25665596

  6. Method of making molecularly doped composite polymer material

    DOEpatents

    Affinito, John D [Tucson, AZ; Martin, Peter M [Kennewick, WA; Graff, Gordon L [West Richland, WA; Burrows, Paul E [Kennewick, WA; Gross, Mark E. , Sapochak, Linda S.

    2005-06-21

    A method of making a composite polymer of a molecularly doped polymer. The method includes mixing a liquid polymer precursor with molecular dopant forming a molecularly doped polymer precursor mixture. The molecularly doped polymer precursor mixture is flash evaporated forming a composite vapor. The composite vapor is cryocondensed on a cool substrate forming a composite molecularly doped polymer precursor layer, and the cryocondensed composite molecularly doped polymer precursor layer is cross linked thereby forming a layer of the composite polymer layer of the molecularly doped polymer.

  7. Self-doped molecular composite battery electrolytes

    DOEpatents

    Harrup, Mason K.; Wertsching, Alan K.; Stewart, Frederick F.

    2003-04-08

    This invention is in solid polymer-based electrolytes for battery applications. It uses molecular composite technology, coupled with unique preparation techniques to render a self-doped, stabilized electrolyte material suitable for inclusion in both primary and secondary batteries. In particular, a salt is incorporated in a nano-composite material formed by the in situ catalyzed condensation of a ceramic precursor in the presence of a solvated polymer material, utilizing a condensation agent comprised of at least one cation amenable to SPE applications. As such, the counterion in the condensation agent used in the formation of the molecular composite is already present as the electrolyte matrix develops. This procedure effectively decouples the cation loading levels required for maximum ionic conductivity from electrolyte physical properties associated with condensation agent loading levels by utilizing the inverse relationship discovered between condensation agent loading and the time domain of the aging step.

  8. Effect of molecular electrical doping on polyfuran based photovoltaic cells

    SciTech Connect

    Yu, Shuwen; Opitz, Andreas; Salzmann, Ingo; Frisch, Johannes; Cohen, Erez; Bendikov, Michael; Koch, Norbert

    2015-05-18

    The electronic, optical, and morphological properties of molecularly p-doped polyfuran (PF) films were investigated over a wide range of doping ratio in order to explore the impact of doping in photovoltaic applications. We find evidence for integer-charge transfer between PF and the prototypical molecular p-dopant tetrafluoro-tetracyanoquinodimethane (F4TCNQ) and employed the doped polymer in bilayer organic solar cells using fullerene as acceptor. The conductivity increase in the PF films at dopant loadings ≤2% significantly enhances the short-circuit current of photovoltaic devices. For higher doping ratios, however, F4TCNQ is found to precipitate at the heterojunction between the doped donor polymer and the fullerene acceptor. Ultraviolet photoelectron spectroscopy reveals that its presence acts beneficial to the energy-level alignment by doubling the open-circuit voltage of solar cells from 0.2 V to ca. 0.4 V, as compared to pristine PF.

  9. Reactions of small molecular systems

    SciTech Connect

    Wittig, C.

    1993-12-01

    This DOE program remains focused on small molecular systems relevant to combustion. Though a number of experimental approaches and machines are available for this research, the authors` activities are centered around the high-n Rydberg time-of-flight (HRTOF) apparatus in this laboratory. One student and one postdoc carry out experiments with this machine and also engage in small intra-group collaborations involving shared equipment. This past year was more productive than the previous two, due to the uninterrupted operation of the HRTOF apparatus. Results were obtained with CH{sub 3}OH, CH{sub 3}SH, Rg-HX complexes, HCOOH, and their deuterated analogs where appropriate. One paper is in print, three have been accepted for publication, and one is under review. Many preliminary results that augur well for the future were obtained with other systems such as HNO{sub 3}, HBr-HI complexes, toluene, etc. Highlights from the past year are presented below that display some of the features of this program.

  10. Surface doping of nitrogen atoms on graphene via molecular precursor

    SciTech Connect

    Hong, Guo; Wu, Qi-Hui; Ren, Jianguo; Xu, Tingting; Wang, Chundong; Zhang, Wenjun; Lee, Shuit-Tong

    2013-02-04

    Surface doping can be a powerful way to modify the electronic properties of graphene with the unique potential to retain the excellent pristine properties of graphene. Here, we report an atomic surface doping method for graphene via dissociation of adsorbed precursor molecules of tetrafluorotetracyanoquinodimethane (F{sub 4}-TCNQ) induced by hydrogen plasma treatment. Significantly, the location of the dopant N atoms can be pre-determined by the location and orientation of the F{sub 4}-TCNQ molecule precursor on graphene, leading in principle to site-selective doping. Furthermore, the molecular precursor is stable under ambient conditions, satisfying an important consideration for patterning processes.

  11. Enhanced sensitivity of graphene ammonia gas sensors using molecular doping

    NASA Astrophysics Data System (ADS)

    Mortazavi Zanjani, Seyedeh Maryam; Sadeghi, Mir Mohammad; Holt, Milo; Chowdhury, Sk. Fahad; Tao, Li; Akinwande, Deji

    2016-01-01

    We report on employing molecular doping to enhance the sensitivity of graphene sensors synthesized via chemical vapor deposition to NH3 molecules at room temperature. We experimentally show that doping an as-fabricated graphene sensor with NO2 gas improves sensitivity of its electrical resistance to adsorption of NH3 molecules by about an order of magnitude. The detection limit of our NO2-doped graphene sensor is found to be ˜200 parts per billion (ppb), compared to ˜1400 ppb before doping. Electrical characterization and Raman spectroscopy measurements on graphene field-effect transistors show that adsorption of NO2 molecules significantly increases hole concentration in graphene, which results in the observed sensitivity enhancement.

  12. Hole-trapping in molecularly doped polymers

    NASA Astrophysics Data System (ADS)

    Borsenberger, Paul M.; Gruenbaum, William T.; Lin, Liang-Bih; Visser, Susan A.

    1998-04-01

    Hole mobilities have been measured in tri-p-tolylamine (TTA) doped poly(styrene) containing different concentrations of di- p-tolyl-p-anisylamine (DTA) or tri-p-anisylamine (TAA). DTA and TAA are traps with depths of 0.08 and 0.22 eV, respectively. For low concentrations of DTA or TAA, the transport processes are trap controlled and the mobilities decrease with increasing trap concentration. For high TAA concentrations, however, the transport processes are dominated by trap-to-trap hopping and the mobilities increase with increasing trap concentrations. The threshold concentration for the transition from trap controlled to trap-to-trap transport is approximately 10-1. A transition to trap- to-trap hopping is not observed for TTA containing DTA. The results are discussed within the framework of the Hoesterey- Letson formalism and the recent simulations of Wolf et al. and Borsenberger et al.

  13. Stable doping of carbon nanotubes via molecular self assembly

    SciTech Connect

    Lee, B.; Chen, Y.; Podzorov, V.; Cook, A.; Zakhidov, A.

    2014-10-14

    We report a novel method for stable doping of carbon nanotubes (CNT) based on methods of molecular self assembly. A conformal growth of a self-assembled monolayer of fluoroalkyl trichloro-silane (FTS) at CNT surfaces results in a strong increase of the sheet conductivity of CNT electrodes by 60–300%, depending on the CNT chirality and composition. The charge carrier mobility of undoped partially aligned CNT films was independently estimated in a field-effect transistor geometry (~100 cm²V⁻¹s⁻¹). The hole density induced by the FTS monolayer in CNT sheets is estimated to be ~1.8 ×10¹⁴cm⁻². We also show that FTS doping of CNT anodes greatly improves the performance of organic solar cells. This large and stable doping effect, easily achieved in large-area samples, makes this approach very attractive for applications of CNTs in transparent and flexible electronics.

  14. Superconductivity in oxygen doped iron telluride by molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Zheng, Mao

    Iron base superconductor have gained much attention in the research community. They offer great potentials to improve our understanding of the subject of superconductivity by having another family of high temperature superconductors to compare and contrast to the cuprates. Practically, the iron based superconductors seems to be even better candidates for applications in power generation and power transmission. Iron telluride is regarded as the parent compound of the "11" family, the family of iron chalcogenide that has the simplest structure. Iron telluride itself is not a superconductor, by can become one when doped with oxygen. In this investigation, we developed the growth recipe of thin film iron telluride by Molecular Beam Epitaxy (MBE). We found the growth to be self-regulated, similar to that of GaAs. The initial layers of growth seem to experience a spontaneous crystallization, as the film quickly go from the initial polycrystalline phase to highly crystalline in just a few unit cells. We studied oxygen doping to the iron telluride thin films and the resultant superconductivity. We characterized the sample with AFM, XRD, transport, and STEM-EELS, and we found that interfacial strain is not an essential ingredient of superconductivity in this particular case. We investigated the doping conditions for two candidate oxygen doping modes: substitution and interstitial. We found that substitution occurs when the film grown in oxygen, while interstitial oxygen is primarily incorporated during annealing after growth. The substitutional oxygen are concentrated in small local regions where substitution is around 100%, but does not contribute to superconductivity. We estimated substitutional oxygen to be about 5%, and is the proximate cause of superconductivity. Hall experiment on our sample showed a shift of dominant carrier type from holes to electrons around 35 K, but the transition was set in motion as early as the structural phase transition around 70 K. We

  15. Small Reactor for Semiconductor Production by Neutron Transmutation Doping

    SciTech Connect

    Obara, Toru; Hong, Liem Peng

    2010-06-22

    New concept of small size nuclear reactor is proposed for Neutron Transmutation Doping (NTD). The reactor core consists of conventional PWR type fuel elements with light water moderator/coolant unlike conventional research reactors. Graphite reflector is employed for large neutron irradiation volume. Silicon ingots are put into the reflector region for irradiation. Neutronic analysis results show that this concept has possibility to product large amount of silicon ingots which have large diameter. An optimal reactor design and its performance are shown as a result of analysis in the paper.

  16. Molecular effects of supraphysiological doses of doping agents on health.

    PubMed

    Imperlini, Esther; Mancini, Annamaria; Alfieri, Andreina; Martone, Domenico; Caterino, Marianna; Orrù, Stefania; Buono, Pasqualina

    2015-06-01

    Performance-enhancing drugs (PEDs) gained wide popularity not only among sportsmen but also among specific subsets of population, such as adolescents. Apart from their claimed effects on athletic performance, they are very appealing due to the body shaping effect exerted on fat mass and fat-free mass. Besides the "underestimated" massive misuse of PEDs, the short- as well as long-term consequences of such habits remain largely unrecognized. They have been strictly associated with serious adverse effects, but molecular mechanisms are yet to be elucidated. Here, we analyze the current understanding of the molecular effects of supraphysiological doses of doping agents in healthy biological systems, at genomic and proteomic levels, in order to define the molecular sensors of organ/tissue impairment, determined by their misuse. The focus is put on the anabolic androgenic steroids (AASs), specifically testosterone (T) and its most potent derivative dihydrotestosterone (DHT), and on the peptide hormones, specifically the growth hormone (GH) and the insulin-like growth factor-1 (IGF-1). A map of molecular targets is defined and the risk incidence for human health is taken into account. PMID:25787095

  17. Fe-doped InN layers grown by molecular beam epitaxy

    SciTech Connect

    Wang Xinqiang; Liu Shitao; Ma Dingyu; Zheng Xiantong; Chen Guang; Xu Fujun; Tang Ning; Shen Bo; Zhang Peng; Cao Xingzhong; Wang Baoyi; Huang Sen; Chen, Kevin J.; Zhou Shengqiang; Yoshikawa, Akihiko

    2012-10-22

    Iron(Fe)-doped InN (InN:Fe) layers have been grown by molecular beam epitaxy. It is found that Fe-doping leads to drastic increase of residual electron concentration, which is different from the semi-insulating property of Fe-doped GaN. However, this heavy n-type doping cannot be fully explained by doped Fe-concentration ([Fe]). Further analysis shows that more unintentionally doped impurities such as hydrogen and oxygen are incorporated with increasing [Fe] and the surface is degraded with high density pits, which probably are the main reasons for electron generation and mobility reduction. Photoluminescence of InN is gradually quenched by Fe-doping. This work shows that Fe-doping is one of good choices to control electron density in InN.

  18. Lutetium-doped EuO films grown by molecular-beam epitaxy

    SciTech Connect

    Melville, A.; Heeg, T.; Mairoser, T.; Schmehl, A.; Shai, D. E.; Monkman, E. J.; Harter, J. W.; Hollaender, B.; Schubert, J.; Shen, K. M.; Mannhart, J.; Schlom, D. G.

    2012-05-28

    The effect of lutetium doping on the structural, electronic, and magnetic properties of epitaxial EuO thin films grown by reactive molecular-beam epitaxy is experimentally investigated. The behavior of Lu-doped EuO is contrasted with doping by lanthanum and gadolinium. All three dopants are found to behave similarly despite differences in electronic configuration and ionic size. Andreev reflection measurements on Lu-doped EuO reveal a spin-polarization of 96% in the conduction band, despite non-magnetic carriers introduced by 5% lutetium doping.

  19. Perspective: Extremely fine tuning of doping enabled by combinatorial molecular-beam epitaxy

    SciTech Connect

    Wu, J.; Božović, I.

    2015-06-01

    Chemical doping provides an effective method to control the electric properties of complex oxides. However, the state-of-art accuracy in controlling doping is limited to about 1%. This hampers elucidation of the precise doping dependences of physical properties and phenomena of interest, such as quantum phase transitions. Using the combinatorial molecular beam epitaxy, we improve the accuracy in tuning the doping level by two orders of magnitude. We illustrate this novel method by two examples: a systematic investigation of the doping dependence of interface superconductivity, and a study of the competing ground states in the vicinity of the insulator-to-superconductor transition.

  20. Spectroscopic Evidence of Formation of Small Polarons in Doped Manganites

    NASA Astrophysics Data System (ADS)

    Moritomo, Yutaka; Machida, Akihiko; Nakamura, Arao

    1998-03-01

    Temperature dependence of absorption spectra for thin films of doped manganites R_0.6Sr_0.4MnO_3, where R is rare-earth atom, has been investigated systematically changing averaged ionic radius < rA > of perovskite A-site. We have observed a specific absorption band at ~1.5eV due to optical excitations from small polarons (SP)(Machida et al.), submitted.. Spectral weight of the SP band increases with decreasing temperature and eventually disappears at the insulator-metal (IM) transition, indicating that SP in the paramagnetic state (T >= T_C) changes into bare electrons (or large polarons) in the ferromagnetic state due to the enhanced one-electron bandwidth W. We further derived important physical quantities, i.e., W, on-site exchange interaction J and binding energy Ep of SP, and discuss material dependence of stability of SP. This work was supported by a Grant-In-Aid for Scientific Research from the Ministry of Education, Science, Sport and Culture and from PRESTO, Japan Scienece and Technology Corporation (JST), Japan.

  1. A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole.

    PubMed

    Fonner, John M; Schmidt, Christine E; Ren, Pengyu

    2010-10-01

    Polypyrrole (PPy) is a biocompatible, electrically conductive polymer that has great potential for battery, sensor, and neural implant applications. Its amorphous structure and insolubility, however, limit the experimental techniques available to study its structure and properties at the atomic level. Previous theoretical studies of PPy in bulk are also scarce. Using ab initio calculations, we have constructed a molecular mechanics force field of chloride-doped PPy (PPyCl) and undoped PPy. This model has been designed to integrate into the OPLS force field, and parameters are available for the Gromacs and TINKER software packages. Molecular dynamics (MD) simulations of bulk PPy and PPyCl have been performed using this force field, and the effects of chain packing and electrostatic scaling on the bulk polymer density have been investigated. The density of flotation of PPyCl films has been measured experimentally. Amorphous X-ray diffraction of PPyCl was obtained and correlated with atomic structures sampled from MD simulations. The force field reported here is foundational for bridging the gap between experimental measurements and theoretical calculations for PPy based materials. PMID:21052521

  2. A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole

    PubMed Central

    Fonner, John M.; Schmidt, Christine E.; Ren, Pengyu

    2010-01-01

    Polypyrrole (PPy) is a biocompatible, electrically conductive polymer that has great potential for battery, sensor, and neural implant applications. Its amorphous structure and insolubility, however, limit the experimental techniques available to study its structure and properties at the atomic level. Previous theoretical studies of PPy in bulk are also scarce. Using ab initio calculations, we have constructed a molecular mechanics force field of chloride-doped PPy (PPyCl) and undoped PPy. This model has been designed to integrate into the OPLS force field, and parameters are available for the Gromacs and TINKER software packages. Molecular dynamics (MD) simulations of bulk PPy and PPyCl have been performed using this force field, and the effects of chain packing and electrostatic scaling on the bulk polymer density have been investigated. The density of flotation of PPyCl films has been measured experimentally. Amorphous X-ray diffraction of PPyCl was obtained and correlated with atomic structures sampled from MD simulations. The force field reported here is foundational for bridging the gap between experimental measurements and theoretical calculations for PPy based materials. PMID:21052521

  3. Mechanisms of molecular doping of graphene: A first-principles study

    NASA Astrophysics Data System (ADS)

    Saha, Srijan Kumar; Chandrakanth, Reddy Ch.; Krishnamurthy, H. R.; Waghmare, U. V.

    2009-10-01

    Doping graphene with electron donating or accepting molecules is an interesting approach to introduce carriers into it, analogous to electrochemical doping accomplished in graphene when used in a field-effect transistor. Here, we use first-principles density-functional theory to determine changes in the electronic-structure and vibrational properties of graphene that arise from the adsorption of aromatic molecules such as aniline and nitrobenzene. Identifying the roles of various mechanisms of chemical interaction between graphene and a molecule, we bring out the contrast between electrochemical and molecular doping of graphene. Our estimates of various contributions to shifts in the Raman-active modes of graphene with molecular doping are fundamental to the possible use of Raman spectroscopy in (a) characterization of the nature and concentration of carriers in graphene with molecular doping, and (b) graphene-based chemical sensors.

  4. Systems Pharmacology in Small Molecular Drug Discovery

    PubMed Central

    Zhou, Wei; Wang, Yonghua; Lu, Aiping; Zhang, Ge

    2016-01-01

    Drug discovery is a risky, costly and time-consuming process depending on multidisciplinary methods to create safe and effective medicines. Although considerable progress has been made by high-throughput screening methods in drug design, the cost of developing contemporary approved drugs did not match that in the past decade. The major reason is the late-stage clinical failures in Phases II and III because of the complicated interactions between drug-specific, human body and environmental aspects affecting the safety and efficacy of a drug. There is a growing hope that systems-level consideration may provide a new perspective to overcome such current difficulties of drug discovery and development. The systems pharmacology method emerged as a holistic approach and has attracted more and more attention recently. The applications of systems pharmacology not only provide the pharmacodynamic evaluation and target identification of drug molecules, but also give a systems-level of understanding the interaction mechanism between drugs and complex disease. Therefore, the present review is an attempt to introduce how holistic systems pharmacology that integrated in silico ADME/T (i.e., absorption, distribution, metabolism, excretion and toxicity), target fishing and network pharmacology facilitates the discovery of small molecular drugs at the system level. PMID:26901192

  5. Systems Pharmacology in Small Molecular Drug Discovery.

    PubMed

    Zhou, Wei; Wang, Yonghua; Lu, Aiping; Zhang, Ge

    2016-01-01

    Drug discovery is a risky, costly and time-consuming process depending on multidisciplinary methods to create safe and effective medicines. Although considerable progress has been made by high-throughput screening methods in drug design, the cost of developing contemporary approved drugs did not match that in the past decade. The major reason is the late-stage clinical failures in Phases II and III because of the complicated interactions between drug-specific, human body and environmental aspects affecting the safety and efficacy of a drug. There is a growing hope that systems-level consideration may provide a new perspective to overcome such current difficulties of drug discovery and development. The systems pharmacology method emerged as a holistic approach and has attracted more and more attention recently. The applications of systems pharmacology not only provide the pharmacodynamic evaluation and target identification of drug molecules, but also give a systems-level of understanding the interaction mechanism between drugs and complex disease. Therefore, the present review is an attempt to introduce how holistic systems pharmacology that integrated in silico ADME/T (i.e., absorption, distribution, metabolism, excretion and toxicity), target fishing and network pharmacology facilitates the discovery of small molecular drugs at the system level. PMID:26901192

  6. Analytical and numerical studies of photo-injected charge transport in molecularly-doped polymers

    NASA Astrophysics Data System (ADS)

    Roy Chowdhury, Amrita

    The mobility of photo-injected charge carriers in molecularly-doped polymers (MDPs) exhibits a commonly observed, and nearly universal Poole-Frenkel field dependence, mu exp√(beta0E), that has been shown to arise from the correlated Gaussian energy distribution of transport sites encountered by charges undergoing hopping transport through the material. Analytical and numerical studies of photo-injected charge transport in these materials are presented here with an attempt to understand how specific features of the various models developed to describe these systems depend on the microscopic parameters that define them. Specifically, previously published time-of-flight mobility data for the molecularly doped polymer 30% DEH:PC (polycarbonate doped with 30 wt.% aromatic hydrazone DEH) is compared with direct analytical and numerical predictions of five disorder-based models, the Gaussian disorder model (GDM) of Bassler, and four correlated disorder models introduced by Novikov, et al., and by Parris, et al. In these numerical studies, disorder parameters describing each model were varied from reasonable starting conditions, in order to give the best overall fit. The uncorrelated GDM describes the Poole-Frenkel field dependence of the mobility only at very high fields, but fails for fields lower than about 64 V/mum. The correlated disorder models with small amounts of geometrical disorder do a good over-all job of reproducing a robust Poole-Frenkel field dependence, with correlated disorder theories that employ polaron transition rates showing qualitatively better agreement with experiment than those that employ Miller-Abrahams rates. In a separate study, the heuristic treatment of spatial or geometric disorder incorporated in existing theories is critiqued, and a randomly-diluted lattice gas model is developed to describe the spatial disorder of the transport sites in a more realistic way.

  7. Electroless Functionalization of Silver Films by Its Molecular Doping.

    PubMed

    Naor, Hadas; Avnir, David

    2015-12-01

    We present a methodology which by far extends the potential applications of thin conductive silver films achieved by an electroless molecular doping process of the metal with any of the endless functional molecules that the large library of organic molecules offer. The resulting metallic films within which the molecule is entrapped--molecule@Ag--carry both the classical chemical and physical properties of silver films, as well as the function of the entrapped molecule. Raman measurements of the organic molecules from within the silver films provide the first spectroscopic observations from within silver, and clearly show that entrapment, a three-dimensional process, and adsorption, a two-dimensional process, on silver films are distinctly different processes. Three organic molecules, the cationic Neutral red, the anionic Congo red, and the antibacterial agent chlorhexidine digluconate (CH), were used to demonstrate the generality of this method for various types of molecules. We studied the sensitivity of the film conductivity to the type of the molecule entrapped within the film, to its concentration, and to temperature. Dual functionality was demonstrated with CH@Ag films, which are both conductive and have prolonged and high antibacterial activity, a combination of properties that has been unknown so far. PMID:26571199

  8. Controlled in situ boron doping of short silicon nanowires grown by molecular beam epitaxy

    SciTech Connect

    Das Kanungo, Pratyush; Zakharov, Nikolai; Bauer, Jan; Breitenstein, Otwin; Werner, Peter; Goesele, Ulrich

    2008-06-30

    Epitaxial silicon nanowires (NWs) of short heights ({approx}280 nm) on Si <111> substrate were grown and doped in situ with boron on a concentration range of 10{sup 15}-10{sup 19} cm{sup -3} by coevaporation of atomic Si and B by molecular beam epitaxy. Transmission electron microscopy revealed a single-crystalline structure of the NWs. Electrical measurements of the individual NWs confirmed the doping. However, the low doped (10{sup 15} cm{sup -3}) and medium doped (3x10{sup 16} and 1x10{sup 17} cm{sup -3}) NWs were heavily depleted by the surface states while the high doped (10{sup 18} and 10{sup 19} cm{sup -3}) ones showed volume conductivities expected for the corresponding intended doping levels.

  9. Precise doping of metals by small gas flows

    NASA Technical Reports Server (NTRS)

    Barrett, C. A.

    1968-01-01

    Simple method was developed for doping refractory metals with oxygen. The metal specimens are heated in a dynamic high-vacuum system. The system can be used for other oxygen absorption processes /such as low-pressure oxidation measurements/ and for gases other than oxygen.

  10. Performance Enhancement of Small Molecular Solar Cells by Bilayer Cathode Buffer.

    PubMed

    Sun, Qinjun; Zhao, Huanbin; Zhou, Miao; Gao, Liyan; Hao, Yuying

    2016-04-01

    An effective composite bilayer cathode buffer structure is proposed for use in small molecular solar cells. CsF was doped in Alq3 to form the first cathode buffer, leading to small serial resistances. BCP was used as the second cathode buffer to block the holes to the electrode. The optimized bilayer cathode buffer significantly increased the short circuit and fill factor of devices. By integrating this bilayer cathode buffer, the CuPc/C60 small molecular heterojunction cell exhibited a power conversion efficiency of up to 0.8%, which was an improvement of 56% compared to a device with only the Alq3 cathode buffer. Meanwhile, the bilayer cathode buffer still has a good protective effect on the performance of the device. PMID:27451719

  11. Gate-Tunable Dirac Point of Molecular Doped Graphene.

    PubMed

    Solís-Fernández, Pablo; Okada, Susumu; Sato, Tohru; Tsuji, Masaharu; Ago, Hiroki

    2016-02-23

    Control of the type and density of charge carriers in graphene is essential for its implementation into various practical applications. Here, we demonstrate the gate-tunable doping effect of adsorbed piperidine on graphene. By gradually increasing the amount of adsorbed piperidine, the graphene doping level can be varied from p- to n-type, with the formation of p-n junctions for intermediate coverages. Moreover, the doping effect of the piperidine can be further tuned by the application of large negative back-gate voltages, which increase the doping level of graphene. In addition, the electronic properties of graphene are well preserved due to the noncovalent nature of the interaction between piperidine and graphene. This gate-tunable doping offers an easy, controllable, and nonintrusive method to alter the electronic structure of graphene. PMID:26812353

  12. A highly conducting graphene film with dual-side molecular n-doping.

    PubMed

    Kim, Youngsoo; Park, Jaesung; Kang, Junmo; Yoo, Je Min; Choi, Kyoungjun; Kim, Eun Sun; Choi, Jae-Boong; Hwang, Chanyong; Novoselov, K S; Hong, Byung Hee

    2014-08-21

    Doping is an efficient way to engineer the conductivity and the work function of graphene, which is, however, limited to wet-chemical doping or metal deposition particularly for n-doping, Here, we report a simple method of modulating the electrical conductivity of graphene by dual-side molecular n-doping with diethylenetriamine (DETA) on the top and amine-functionalized self-assembled monolayers (SAMs) at the bottom. The resulting charge carrier density of graphene is as high as -1.7 × 10(13) cm(-2), and the sheet resistance is as low as ∼86 ± 39 Ω sq(-1), which is believed to be the lowest sheet resistance of monolayer graphene reported so far. This facile dual-side n-doping strategy would be very useful to optimize the performance of various graphene-based electronic devices. PMID:24993121

  13. Molecular dynamics investigations of boron doping in a-Si:H

    SciTech Connect

    Fedders, P.A.; Drabold, D.A.

    1997-07-01

    The rather low doping efficiency of B in a-Si:H is almost always explained by the argument that almost all of the B is incorporated into three-fold coordinated sites and that B is inert or non-doping in this configuration. Using ab initio molecular dynamics, the authors have studied the energetics and doping (electronic structure) consequences of B incorporation into a-Si:H both with and without H passivation. Their results suggest that the conventional view is in error and that the low doping efficiency is primarily due to H passivation. These results are consistent with the low doping efficiency of B as well as NMR studies on the large electric field gradients experienced by the B atoms and on NMR double resonance studies of B-H neighboring distances.

  14. Towards Tunable Band Gap and Tunable Dirac Point in Bilayer Graphene with Molecular Doping

    PubMed Central

    Yu, Woo Jong; Liao, Lei; Chae, Sang Hoon; Lee, Young Hee; Duan, Xiangfeng

    2011-01-01

    The bilayer graphene has attracted considerable attention for potential applications in future electronics and optoelectronics because of the feasibility to tune its band gap with a vertical displacement field to break the inversion symmetry. Surface chemical doping in bilayer graphene can induce an additional offset voltage to fundamentally affect the vertical displacement field and band-gap opening in bilayer graphene. In this study, we investigate the effect of chemical molecular doping on band-gap opening in bilayer graphene devices with single or dual gate modulation. Chemical doping with benzyl viologen molecules modulates the displacement field to allow the opening of a transport band gap and the increase of the on/off ratio in the bilayer graphene transistors. Additionally, Fermi energy level in the opened gap can be rationally controlled by the amount of molecular doping to obtain bilayer graphene transistors with tunable Dirac points, which can be readily configured into functional devices such as complementary inverters. PMID:21985035

  15. Bismuth Interfacial Doping of Organic Small Molecules for High Performance n-type Thermoelectric Materials.

    PubMed

    Huang, Dazhen; Wang, Chao; Zou, Ye; Shen, Xingxing; Zang, Yaping; Shen, Hongguang; Gao, Xike; Yi, Yuanping; Xu, Wei; Di, Chong-An; Zhu, Daoben

    2016-08-26

    Development of chemically doped high performance n-type organic thermoelectric (TE) materials is of vital importance for flexible power generating applications. For the first time, bismuth (Bi) n-type chemical doping of organic semiconductors is described, enabling high performance TE materials. The Bi interfacial doping of thiophene-diketopyrrolopyrrole-based quinoidal (TDPPQ) molecules endows the film with a balanced electrical conductivity of 3.3 S cm(-1) and a Seebeck coefficient of 585 μV K(-1) . The newly developed TE material possesses a maximum power factor of 113 μW m(-1)  K(-2) , which is at the forefront for organic small molecule-based n-type TE materials. These studies reveal that fine-tuning of the heavy metal doping of organic semiconductors opens up a new strategy for exploring high performance organic TE materials. PMID:27496293

  16. Antimony segregation in Ge and formation of n-type selectively doped Ge films in molecular beam epitaxy

    SciTech Connect

    Yurasov, D. V. Antonov, A. V.; Drozdov, M. N.; Schmagin, V. B.; Novikov, A. V.; Spirin, K. E.

    2015-10-14

    Antimony segregation in Ge(001) films grown by molecular beam epitaxy was studied. A quantitative dependence of the Sb segregation ratio in Ge on growth temperature was revealed experimentally and modeled theoretically taking into account both the terrace-mediated and step-edge-mediated segregation mechanisms. A nearly 5-orders-of-magnitude increase in the Sb segregation ratio in a relatively small temperature range of 180–350 °C was obtained, which allowed to form Ge:Sb doped layers with abrupt boundaries and high crystalline quality using the temperature switching method that was proposed earlier for Si-based structures. This technique was employed for fabrication of different kinds of n-type Ge structures which can be useful for practical applications like heavily doped n{sup +}-Ge films or δ-doped layers. Estimation of the doping profiles sharpness yielded the values of 2–5 nm per decade for the concentration gradient at the leading edge and 2–3 nm for the full-width-half-maximum of the Ge:Sb δ-layers. Electrical characterization of grown Ge:Sb structures revealed nearly full electrical activation of Sb atoms and the two-dimensional nature of charge carrier transport in δ-layers.

  17. Theoretical design of a novel copper doped gold cluster supported on graphene utilizing ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2015-12-01

    Ab initio molecular dynamics simulations have been used to inspect the adsorption of O2 to a small gold-copper alloy cluster supported on graphene. The exposed Cu atom in this cluster acts as a crucial attractive site for the approaching of O2 and consequently widens the reaction channel for the adsorption process. Conversely, a pure Au cluster on the same graphene support is inactive for the O2 adsorption because the corresponding reaction channel for the adsorption is very narrow. These results clearly indicate that doping a different metal to the Au cluster is a way to enhance the oxygen adsorption and to promote catalytic reactions.

  18. Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules

    NASA Astrophysics Data System (ADS)

    Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2016-04-01

    Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the interaction of environmentally and industrially relevant molecules such as water with these materials. Taking inspiration from advances in hybridising graphene and h-BN, we explore using density functional theory, the dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and their isoelectronic doped counterparts: BN doped graphene and C doped h-BN. We find that doped surfaces are considerably more reactive than their pristine counterparts and by comparing the reactivity of several small molecules, we develop a general framework for dissociative adsorption. From this a particularly attractive consequence of isoelectronic doping emerges: substrates can be doped to enhance their reactivity specifically towards either polar or non-polar adsorbates. As such, these substrates are potentially viable candidates for selective catalysts and membranes, with the implication that a range of tuneable materials can be designed.

  19. Improvement of thermoelectric efficiency of the polyaniline molecular junction by the doping process.

    PubMed

    Golsanamlou, Zahra; Tagani, Meysam Bagheri; Soleimani, Hamid Rahimpour

    2015-05-28

    Thermoelectric properties of a polyaniline molecular junction with face centered cubic electrodes are investigated using the Green function formalism in a linear response regime in the presence of the doping process. Doping causes the increase of thermopower and the figure of merit (ZT) and the decrease of electrical conductance as found experimentally in the work of Li et al., (Synthetic. Metals, 2010, 160, 1153-1158). We also find that the ZT increases with the molecular length in short polyanilines. [Golsanamlou et al., Phys. Chem. Chem. Phys., 2000, 35, 3523]. PMID:25929682

  20. High-density Two-Dimensional Small Polaron Gas in a Delta-Doped Mott Insulator

    PubMed Central

    Ouellette, Daniel G.; Moetakef, Pouya; Cain, Tyler A.; Zhang, Jack Y.; Stemmer, Susanne; Emin, David; Allen, S. James

    2013-01-01

    Heterointerfaces in complex oxide systems open new arenas in which to test models of strongly correlated material, explore the role of dimensionality in metal-insulator-transitions (MITs) and small polaron formation. Close to the quantum critical point Mott MITs depend on band filling controlled by random disordered substitutional doping. Delta-doped Mott insulators are potentially free of random disorder and introduce a new arena in which to explore the effect of electron correlations and dimensionality. Epitaxial films of the prototypical Mott insulator GdTiO3 are delta-doped by substituting a single (GdO)+1 plane with a monolayer of charge neutral SrO to produce a two-dimensional system with high planar doping density. Unlike metallic SrTiO3 quantum wells in GdTiO3 the single SrO delta-doped layer exhibits thermally activated DC and optical conductivity that agree in a quantitative manner with predictions of small polaron transport but with an extremely high two-dimensional density of polarons, ~7 × 1014 cm−2. PMID:24257578

  1. Effect of oxygen doping on electrical properties of small radius (2,1) single-walled carbon nanotubes.

    PubMed

    Mashapa, Matete G; Ray, Suprakas Sinha

    2010-07-01

    We investigated the electrical conductivity of the small radius oxygen-doped (2,1) single-walled carbon nanotubes (SWCNTs) using first-principles density functional theory (DFT). We found that introduction of oxygen does not significantly change the global structure of the SWCNT, and thus the bonding mode of the structure is not remarkably altered. The results show that doping enhances the conductivity of the SWCNT. Oxygen doping increases density of states at the Fermi level, thus the conductivity of the doped SWCNT increases when oxygen is introduced, consistent with experimental observations. These observations were further clarified by comparing band structures of pristine and doped nanotubes. PMID:21128405

  2. Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study

    NASA Astrophysics Data System (ADS)

    Nasehnia, F.; Seifi, M.

    2014-12-01

    Adsorption of molecular oxygen with a triplet ground state on Fe-, Co-, Ni-, Ru-, Rh-, Pd-, OS-, Ir- and Pt-doped graphene is studied using density functional theory (DFT) calculations. The calculations show that O2 molecule is chemisorbed on the doped graphene sheets with large adsorption energies ranging from -0.653 eV to -1.851 eV and the adsorption process is irreversible. Mulliken atomic charge analysis of the structure shows that charge transfer from doped graphene sheets to O2 molecule. The amounts of transferred charge are between 0.375e- to 0.650e-, indicating a considerable change in the structures conductance. These results imply that the effect of O2 adsorption on transition metal-doped graphene structures can alter the possibility of using these materials as a toxic-gas (carbon monoxide, hydrogen fluoride, etc.) sensor.

  3. Well-ordered monolayers of alkali-doped coronene and picene: Molecular arrangements and electronic structures

    SciTech Connect

    Yano, M.; Endo, M.; Hasegawa, Y.; Okada, R.; Yamada, Y. Sasaki, M.

    2014-07-21

    Adsorptions of alkali metals (such as K and Li) on monolayers of coronene and picene realize the formation of ordered phases, which serve as well-defined model systems for metal-intercalated aromatic superconductors. Upon alkali-doping of the monolayers of coronene and picene, scanning tunneling microscopy and X-ray absorption spectroscopy revealed the rearrangement of the entire molecular layer. The K-induced reconstruction of both monolayers resulted in the formation of a structure with a herringbone-like arrangement of molecules, suggesting the intercalation of alkali metals between molecular planes. Upon reconstruction, a shift in both the vacuum level and core levels of coronene was observed as a result of a charge transfer from alkali metals to coronene. In addition, a new density of states near the Fermi level was formed in both the doped coronene and the doped picene monolayers. This characteristic electronic feature of the ordered monolayer has been also reported in the multilayer picene films, ensuring that the present monolayer can model the properties of the metal-intercalated aromatic hydrocarbons. It is suggested that the electronic structure near the Fermi level is sensitive to the molecular arrangement, and that both the strict control and determinations of the molecular structure in the doped phase should be important for the determination of the electronic structure of these materials.

  4. Molecular semiconductor-doped insulator (MSDI) heterojunctions as new transducers for chemical sensors

    NASA Astrophysics Data System (ADS)

    Bouvet, M.; Parra, V.; Suisse, J.-M.

    2011-12-01

    This article describes a new principle of transduction involving an heterojunction between a Molecular Semiconductor and a Doped Insulator (MSDI). Herein, we report on an MSDI-based sensor featuring an heterojunction between a lutetium bisphthalocyanine (LuPc2), which acts as Molecular Semiconductor (MS) and a thin film of Doped Insulator (DI) made of substituted or fluorinated copper phthalocyanine (CuFnPc, where n = 0, 8, 16). Previously, we reported the peculiar effect of the heterojunction on the MSDI's electronic behavior, suggesting this device as a new kind of transducer for gas chemosensing. Indeed, of particular significance was the key role of modulator played by the nature of the doped insulator sub-layer. While the MS thin film remains the only layer of the sensor exposed to gas atmosphere, the DI's ability to tune the electronic characteristics of the organic heterojunction allows it to drastically affect the nature of the effective charge carriers. In particular, an increase in fluorination of the doped insulator can cause an inversion of the LuPc2 response toward electron accepting (ozone, ppb level) or donating (ammonia, ppm level) gases. The present work focuses on the structural, electronic and electrical properties of the MSDI heterojunction, which have been studied by UV-vis spectroscopy, atomic force microscopy, current-voltage measurements and chemical doping, in order to shed some light on this phenomenon. The unique ambipolar nature of LuPc2 is suggested to be the main property responsible for the MSDI's unique behavior.

  5. How intermolecular geometrical disorder affects the molecular doping of donor-acceptor copolymers

    NASA Astrophysics Data System (ADS)

    di Nuzzo, Daniele; Fontanesi, Claudio; Jones, Rebecca; Allard, Sybille; Dumsch, Ines; Scherf, Ullrich; von Hauff, Elizabeth; Schumacher, Stefan; da Como, Enrico

    2015-03-01

    Molecular doping of conjugated polymers represents an important strategy for improving organic electronic devices. However, the widely reported low efficiency of doping remains a crucial limitation to obtain high performance. Here we investigate how charge transfer between dopant and donor-acceptor copolymers is affected by the spatial arrangement of the dopant molecule with respect to the copolymer repeat unit. We p-dope a donor-acceptor copolymer and probe its charge-sensitive molecular vibrations in films by infrared spectroscopy. We find that, compared with a related homopolymer, a four times higher dopant/polymer molar ratio is needed to observe signatures of charges. By DFT methods, we simulate the vibrational spectra, moving the dopant along the copolymer backbone and finding that efficient charge transfer occurs only when the dopant is close to the donor moiety. Our results show that the donor-acceptor structure poses an obstacle to efficient doping, with the acceptor moiety being inactive for p-type doping.

  6. Usage of antimony segregation for selective doping of Si in molecular beam epitaxy

    SciTech Connect

    Yurasov, D. V.; Drozdov, M. N.; Murel, A. V.; Shaleev, M. V.; Novikov, A. V.; Zakharov, N. D.

    2011-06-01

    An original approach to selective doping of Si by antimony (Sb) in molecular beam epitaxy (MBE) is proposed and verified experimentally. This approach is based on controllable utilization of the effect of Sb segregation. In particular, the sharp dependence of Sb segregation on growth temperature in the range of 300-550 deg. C is exploited. The growth temperature variations between the kinetically limited and maximum segregation regimes are suggested to be utilized in order to obtain selectively doped structures with abrupt doping profiles. It is demonstrated that the proposed technique allows formation of selectively doped Si:Sb layers, including delta ({delta}-)doped layers in which Sb concentrations can be varied from 5 x 10{sup 15} to 10{sup 20} cm{sup -3}. The obtained doped structures are shown to have a high crystalline quality and the short-term growth interruptions, which are needed to change the substrate temperature, do not lead to any significant accumulation of background impurities in grown samples. Realization of the proposed approach requires neither too low (<300 deg. C), nor too high (>600 deg. C) growth temperatures or any special equipment for the MBE machines.

  7. Resonance of graphene nanoribbons doped with nitrogen and boron: a molecular dynamics study.

    PubMed

    Wei, Ye; Zhan, Haifei; Xia, Kang; Zhang, Wendong; Sang, Shengbo; Gu, Yuantong

    2014-01-01

    Based on its enticing properties, graphene has been envisioned with applications in the area of electronics, photonics, sensors, bio-applications and others. To facilitate various applications, doping has been frequently used to manipulate the properties of graphene. Despite a number of studies conducted on doped graphene regarding its electrical and chemical properties, the impact of doping on the mechanical properties of graphene has been rarely discussed. A systematic study of the vibrational properties of graphene doped with nitrogen and boron is performed by means of a molecular dynamics simulation. The influence from different density or species of dopants has been assessed. It is found that the impacts on the quality factor, Q, resulting from different densities of dopants vary greatly, while the influence on the resonance frequency is insignificant. The reduction of the resonance frequency caused by doping with boron only is larger than the reduction caused by doping with both boron and nitrogen. This study gives a fundamental understanding of the resonance of graphene with different dopants, which may benefit their application as resonators. PMID:24991509

  8. P- and PN-Doped Nanotubes for Ultrasensitive and Selective Molecular Detection

    SciTech Connect

    Cruz Silva, Eduardo; Terrones Maldonado, Humberto; Terrones Maldonado, Mauricio; Charlier, Jean Christophe; Meunier, Vincent; Sumpter, Bobby G; Munoz-Sandoval, Emilio; Lopez, Florentino

    2010-01-01

    A first-principles approach is used to establish that substitutional phosphorus atoms strongly modify the chemical properties of the surface of carbon nanotubes, creating highly-localized sites with specific affinity towards acceptor molecules. Phosphorus-nitrogen co-dopants have a similar effect for acceptor molecules, but the P-N bond can also accept charge, resulting in affinity towards donor molecules. This molecular selectivity is illustrated in CO and NH3 adsorbed on PN doped nanotubes, O2 on P-doped nanotubes, and NO2 and SO2 on both P- and PN-doped nanotubes. The adsorption of different chemical species onto the doped nanotubes modifies the dopant-induced localized states, which subsequently alter electronic conductance. Although SO2 and CO adsorption cause minor shifts in electronic conductance; NH3, NO2, and O2 adsorptions induce the suppression of a conductance dip. Conversely, the adsorption of NO2 on PN-doped nanotubes is accompanied with the appearance of an additional dip in conductance, correlated with a shift of the existing ones. Overall these changes in electric conductance provide an efficient way to detect selectively the presence of specific molecules. Additionally, the high oxidation potential of the P-doped nanotubes makes them good candidates for electrode materials in hydrogen fuel cells.

  9. Phosphorus and phosphorus nitrogen doped carbon nanotubes for ultrasensitive and selective molecular detection

    SciTech Connect

    Cruz Silva, Eduardo; Lopez, Florentino; Munoz-Sandoval, Emilio; Sumpter, Bobby G; Terrones Maldonado, Humberto; Charlier, Jean Christophe; Meunier, Vincent; Terrones Maldonado, Mauricio

    2011-01-01

    A first-principles approach is used to establish that substitutional phosphorus atoms within carbon nanotubes strongly modify the chemical properties of the surface, thus creating highly localized sites with specific affinity towards acceptor molecules. Phosphorus nitrogen co-dopants within the tubes have a similar effect for acceptor molecules, but the P N bond can also accept charge, resulting in affinity towards donor molecules. This molecular selectivity is illustrated in CO and NH3 adsorbed on PN-doped nanotubes, O2 on P-doped nanotubes, and NO2 and SO2 on both P- and PN-doped nanotubes. The adsorption of different chemical species onto the doped nanotubes modifies the dopant-induced localized states, which subsequently alter the electronic conductance. Although SO2 and CO adsorptions cause minor shifts in electronic conductance, NH3, NO2, and O2 adsorptions induce the suppression of a conductance dip. Conversely, the adsorption of NO2 on PN-doped nanotubes is accompanied with the appearance of an additional dip in conductance, correlated with a shift of the existing ones. Overall these changes in electric conductance provide an efficient way to detect selectively the presence of specific molecules. Additionally, the high oxidation potential of the P-doped nanotubes makes them good candidates for electrode materials in hydrogen fuel cells.

  10. Molecular Pairing and Fully Gapped Superconductivity in Yb-doped CeCoIn5

    NASA Astrophysics Data System (ADS)

    Erten, Onur; Flint, Rebecca; Coleman, Piers

    2015-01-01

    The recent observation of fully gapped superconductivity in Yb doped CeCoIn5 poses a paradox, for the disappearance of nodes suggests that they are accidental, yet d -wave symmetry with protected nodes is well established by experiment. Here, we show that composite pairing provides a natural resolution: in this scenario, Yb doping drives a Lifshitz transition of the nodal Fermi surface, forming a fully gapped d -wave molecular superfluid of composite pairs. The T4 dependence of the penetration depth associated with the sound mode of this condensate is in accordance with observation.

  11. Cu-doped AlN: A possible spinaligner at room-temperature grown by molecular beam epitaxy?

    SciTech Connect

    Ganz, P. R.; Schaadt, D. M.

    2011-12-23

    Cu-doped AlN was prepared by plasma assisted molecular beam epitaxy on C-plane sapphire substrates. The growth conditions were investigated for different Cu to Al flux ratios from 1.0% to 4.0%. The formation of Cu-Al alloys on the surface was observed for all doping level. In contrast to Cu-doped GaN, all samples showed diamagnetic behavior determined by SQUID measurements.

  12. Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules.

    PubMed

    Salzmann, Ingo; Heimel, Georg; Oehzelt, Martin; Winkler, Stefanie; Koch, Norbert

    2016-03-15

    Today's information society depends on our ability to controllably dope inorganic semiconductors, such as silicon, thereby tuning their electrical properties to application-specific demands. For optoelectronic devices, organic semiconductors, that is, conjugated polymers and molecules, have emerged as superior alternative owing to the ease of tuning their optical gap through chemical variability and their potential for low-cost, large-area processing on flexible substrates. There, the potential of molecular electrical doping for improving the performance of, for example, organic light-emitting devices or organic solar cells has only recently been established. The doping efficiency, however, remains conspicuously low, highlighting the fact that the underlying mechanisms of molecular doping in organic semiconductors are only little understood compared with their inorganic counterparts. Here, we review the broad range of phenomena observed upon molecularly doping organic semiconductors and identify two distinctly different scenarios: the pairwise formation of both organic semiconductor and dopant ions on one hand and the emergence of ground state charge transfer complexes between organic semiconductor and dopant through supramolecular hybridization of their respective frontier molecular orbitals on the other hand. Evidence for the occurrence of these two scenarios is subsequently discussed on the basis of the characteristic and strikingly different signatures of the individual species involved in the respective doping processes in a variety of spectroscopic techniques. The critical importance of a statistical view of doping, rather than a bimolecular picture, is then highlighted by employing numerical simulations, which reveal one of the main differences between inorganic and organic semiconductors to be their respective density of electronic states and the doping induced changes thereof. Engineering the density of states of doped organic semiconductors, the Fermi

  13. Very high (> 1019 cm-3) in situ n-type doping of silicon during molecular beam epitaxy using supersonic jets of phosphine

    NASA Astrophysics Data System (ADS)

    Malik, R.; Gulari, E.; Bhattacharya, P.; Linder, K. K.; Rieh, J.-S.

    1997-03-01

    The use of supersonically injected pulses of phosphine to achieve uniform and high levels of n-type doping in Si during gas-source molecular beam epitaxy is demonstrated. Uniform n-type doping up to levels of 5×1019 cm-3 is obtained. SiGe/Si junction diodes made with this doping technique show good doping profiles and rectifying characteristics.

  14. Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules.

    PubMed

    Al-Hamdani, Yasmine S; Alfè, Dario; von Lilienfeld, O Anatole; Michaelides, Angelos

    2016-04-21

    Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the interaction of environmentally and industrially relevant molecules such as water with these materials. Taking inspiration from advances in hybridising graphene and h-BN, we explore using density functional theory, the dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and their isoelectronic doped counterparts: BN dopedgraphene and C doped h-BN. We find that dopedsurfaces are considerably more reactive than their pristine counterparts and by comparing the reactivity of several small molecules, we develop a general framework for dissociative adsorption. From this a particularly attractive consequence of isoelectronic doping emerges: substrates can be doped to enhance their reactivity specifically towards either polar or non-polar adsorbates. As such, these substrates are potentially viable candidates for selective catalysts and membranes, with the implication that a range of tuneable materials can be designed. PMID:27389233

  15. Ultrasensitive molecular sensor using N-doped graphene through enhanced Raman scattering.

    PubMed

    Feng, Simin; Dos Santos, Maria Cristina; Carvalho, Bruno R; Lv, Ruitao; Li, Qing; Fujisawa, Kazunori; Elías, Ana Laura; Lei, Yu; Perea-López, Nestor; Endo, Morinobu; Pan, Minghu; Pimenta, Marcos A; Terrones, Mauricio

    2016-07-01

    As a novel and efficient surface analysis technique, graphene-enhanced Raman scattering (GERS) has attracted increasing research attention in recent years. In particular, chemically doped graphene exhibits improved GERS effects when compared with pristine graphene for certain dyes, and it can be used to efficiently detect trace amounts of molecules. However, the GERS mechanism remains an open question. We present a comprehensive study on the GERS effect of pristine graphene and nitrogen-doped graphene. By controlling nitrogen doping, the Fermi level (E F) of graphene shifts, and if this shift aligns with the lowest unoccupied molecular orbital (LUMO) of a molecule, charge transfer is enhanced, thus significantly amplifying the molecule's vibrational Raman modes. We confirmed these findings using different organic fluorescent molecules: rhodamine B, crystal violet, and methylene blue. The Raman signals from these dye molecules can be detected even for concentrations as low as 10(-11) M, thus providing outstanding molecular sensing capabilities. To explain our results, these nitrogen-doped graphene-molecule systems were modeled using dispersion-corrected density functional theory. Furthermore, we demonstrated that it is possible to determine the gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) of different molecules when different laser excitations are used. Our simulated Raman spectra of the molecules also suggest that the measured Raman shifts come from the dyes that have an extra electron. This work demonstrates that nitrogen-doped graphene has enormous potential as a substrate when detecting low concentrations of molecules and could also allow for an effective identification of their HOMO-LUMO gaps. PMID:27532043

  16. Ultrasensitive molecular sensor using N-doped graphene through enhanced Raman scattering

    PubMed Central

    Feng, Simin; dos Santos, Maria Cristina; Carvalho, Bruno R.; Lv, Ruitao; Li, Qing; Fujisawa, Kazunori; Elías, Ana Laura; Lei, Yu; Perea-López, Nestor; Endo, Morinobu; Pan, Minghu; Pimenta, Marcos A.; Terrones, Mauricio

    2016-01-01

    As a novel and efficient surface analysis technique, graphene-enhanced Raman scattering (GERS) has attracted increasing research attention in recent years. In particular, chemically doped graphene exhibits improved GERS effects when compared with pristine graphene for certain dyes, and it can be used to efficiently detect trace amounts of molecules. However, the GERS mechanism remains an open question. We present a comprehensive study on the GERS effect of pristine graphene and nitrogen-doped graphene. By controlling nitrogen doping, the Fermi level (EF) of graphene shifts, and if this shift aligns with the lowest unoccupied molecular orbital (LUMO) of a molecule, charge transfer is enhanced, thus significantly amplifying the molecule’s vibrational Raman modes. We confirmed these findings using different organic fluorescent molecules: rhodamine B, crystal violet, and methylene blue. The Raman signals from these dye molecules can be detected even for concentrations as low as 10−11 M, thus providing outstanding molecular sensing capabilities. To explain our results, these nitrogen-doped graphene-molecule systems were modeled using dispersion-corrected density functional theory. Furthermore, we demonstrated that it is possible to determine the gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) of different molecules when different laser excitations are used. Our simulated Raman spectra of the molecules also suggest that the measured Raman shifts come from the dyes that have an extra electron. This work demonstrates that nitrogen-doped graphene has enormous potential as a substrate when detecting low concentrations of molecules and could also allow for an effective identification of their HOMO-LUMO gaps. PMID:27532043

  17. Molecular doping for control of gate bias stress in organic thin film transistors

    SciTech Connect

    Hein, Moritz P. Lüssem, Björn; Jankowski, Jens; Tietze, Max L.; Riede, Moritz K.; Zakhidov, Alexander A.; Leo, Karl; Fraunhofer COMEDD, Maria-Reiche-Str. 2, 01109 Dresden

    2014-01-06

    The key active devices of future organic electronic circuits are organic thin film transistors (OTFTs). Reliability of OTFTs remains one of the most challenging obstacles to be overcome for broad commercial applications. In particular, bias stress was identified as the key instability under operation for numerous OTFT devices and interfaces. Despite a multitude of experimental observations, a comprehensive mechanism describing this behavior is still missing. Furthermore, controlled methods to overcome these instabilities are so far lacking. Here, we present the approach to control and significantly alleviate the bias stress effect by using molecular doping at low concentrations. For pentacene and silicon oxide as gate oxide, we are able to reduce the time constant of degradation by three orders of magnitude. The effect of molecular doping on the bias stress behavior is explained in terms of the shift of Fermi Level and, thus, exponentially reduced proton generation at the pentacene/oxide interface.

  18. Couple molecular excitons to surface plasmon polaritons in an organic-dye-doped nanostructured cavity

    NASA Astrophysics Data System (ADS)

    Zhang, Kun; Shi, Wen-Bo; Wang, Di; Xu, Yue; Peng, Ru-Wen; Fan, Ren-Hao; Wang, Qian-Jin; Wang, Mu

    2016-05-01

    In this work, we demonstrate experimentally the hybrid coupling among molecular excitons, surface plasmon polaritons (SPPs), and Fabry-Perot (FP) mode in a nanostructured cavity, where a J-aggregates doped PVA (polyvinyl alcohol) layer is inserted between a silver grating and a thick silver film. By tuning the thickness of the doped PVA layer, the FP cavity mode efficiently couples with the molecular excitons, forming two nearly dispersion-free modes. The dispersive SPPs interact with these two modes while increasing the incident angle, leading to the formation of three hybrid polariton bands. By retrieving the mixing fractions of the polariton band components from the measured angular reflection spectra, we find all these three bands result from the strong coupling among SPPs, FP mode, and excitons. This work may inspire related studies on hybrid light-matter interactions, and achieve potential applications on multimode polariton lasers and optical spectroscopy.

  19. Coherent quasiparticles with a small Fermi Surface in lightly doped Sr3Ir2O7

    NASA Astrophysics Data System (ADS)

    de la Torre, Alberto; McKeown Walker, Siobhan; Tamai, Anna; Hunter, Emily; Subedi, Alaska; Kim, Timur; Hoesch, Moritz; Perry, Robin; Georges, Antoine; Baumberger, Felix

    2015-03-01

    We characterize the electron doping evolution of (Sr1-xLax)Ir2O7 by means of angle-resolved photoemission. Concomitant with the metal insulator transition around x ~ 0 . 05 we find the emergence of coherent quasiparticle states forming a closed small Fermi surface of volume 3 x / 2 , where x is the independently measured La concentration. The quasiparticle weight Z remains large along the entire Fermi surface, consistent with the moderate renormalization of the low-energy dispersion and no pseudogap is observed. This indicates a conventional, weakly correlated Fermi liquid state with a momentum independent residue Z ~ 0 . 5 in lightly doped Sr3Ir2O7, in stark contrast with underdoped cuprates.

  20. Coherent Quasiparticles with a Small Fermi Surface in Lightly Doped Sr3Ir2O7

    NASA Astrophysics Data System (ADS)

    de la Torre, A.; Hunter, E. C.; Subedi, A.; McKeown Walker, S.; Tamai, A.; Kim, T. K.; Hoesch, M.; Perry, R. S.; Georges, A.; Baumberger, F.

    2014-12-01

    We characterize the electron doping evolution of (Sr1 -xLax)3Ir2O7 by means of angle-resolved photoemission. Concomitant with the metal insulator transition around x ≈0.05 we find the emergence of coherent quasiparticle states forming a closed small Fermi surface of volume 3 x /2 , where x is the independently measured La concentration. The quasiparticle weight Z remains large along the entire Fermi surface, consistent with the moderate renormalization of the low-energy dispersion, and no pseudogap is observed. This indicates a conventional, weakly correlated Fermi liquid state with a momentum independent residue Z ≈0.5 in lightly doped Sr3Ir2O7 .

  1. Coherent quasiparticles with a small fermi surface in lightly doped Sr(3)Ir(2)O(7).

    PubMed

    de la Torre, A; Hunter, E C; Subedi, A; McKeown Walker, S; Tamai, A; Kim, T K; Hoesch, M; Perry, R S; Georges, A; Baumberger, F

    2014-12-19

    We characterize the electron doping evolution of (Sr_{1-x}La_{x})_{3}Ir_{2}O_{7} by means of angle-resolved photoemission. Concomitant with the metal insulator transition around x≈0.05 we find the emergence of coherent quasiparticle states forming a closed small Fermi surface of volume 3x/2, where x is the independently measured La concentration. The quasiparticle weight Z remains large along the entire Fermi surface, consistent with the moderate renormalization of the low-energy dispersion, and no pseudogap is observed. This indicates a conventional, weakly correlated Fermi liquid state with a momentum independent residue Z≈0.5 in lightly doped Sr_{3}Ir_{2}O_{7}. PMID:25554897

  2. Synthesis of doped graphene nanoribbons from molecular and polymeric precursors

    NASA Astrophysics Data System (ADS)

    Cloke, Ryan Randal

    As electronic devices continue to shrink and energy problems continue to grow, nanoscale materials are becoming increasingly important. Graphene is a material with exceptional promise to complement silicon in next-generation electronics because of its extraordinary charge carrier mobility, while also finding a role in cutting-edge energy solutions due to its high surface area and conductivity. Improving on this material even further by reducing the width of graphene to nanoscale dimensions with atomically-precise dopant patterns is the subject of this thesis. Nanometer-wide strips of graphene, known as graphene nanoribbons (GNRs), offer the advantages of semiconducting behavior, combined with more accessible surface area compared to bulk graphene (Chapter 1). Additionally, it is demonstrated that GNRs can be doped with atomic precision, allowing for intricate modulation of the electronic properties of this material, which was studied by STM, STS, and nc-AFM (Chapter 2). Controlled growth of GNRs on surfaces is still an outstanding challenge within the field, and to this end, a variety of porphyrin-GNR template materials were synthesized (Chapter 3). The GNRs obtained in this work were also synthesized in solution, and it was shown that these materials possess excellent properties for applications in hydrogen storage, carbon dioxide reduction, and Li-ion batteries (Chapter 4). A prerequisite for solution-synthesized GNRs, conjugated aromatic polymers are an important class of materials in their own right. Therefore, Ring-Opening Alkyne Metathesis Polymerization was developed using conjugated, strained diynes (Chapter 5). The resulting conjugated polymers were explored both for their own materials properties due to a remarkable self-assembly process that was discovered, and also as precursors to GNRs (Chapter 6). This work advances the fundamental understanding of carbon-based nanostructures, as well as the large-scale production of GNRs for next-generation energy

  3. Molecular adsorbates as probes of the local properties of doped graphene

    NASA Astrophysics Data System (ADS)

    Pham, Van Dong; Joucken, Frédéric; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Sporken, Robert; Santos, Maria Cristina Dos; Lagoute, Jérôme

    2016-04-01

    Graphene-based sensors are among the most promising of graphene’s applications. The ability to signal the presence of molecular species adsorbed on this atomically thin substrate has been explored from electric measurements to light scattering. Here we show that the adsorbed molecules can be used to sense graphene properties. The interaction of porphyrin molecules with nitrogen-doped graphene has been investigated using scanning tunneling microscopy and ab initio calculations. Molecular manipulation was used to reveal the surface below the adsorbed molecules allowing to achieve an atomic-scale measure of the interaction of molecules with doped graphene. The adsorbate’s frontier electronic states are downshifted in energy as the molecule approaches the doping site, with largest effect when the molecule sits over the nitrogen dopant. Theoretical calculations showed that, due to graphene’s high polarizability, the adsorption of porphyrin induces a charge rearrangement on the substrate similar to the image charges on a metal. This charge polarization is enhanced around nitrogen site, leading to an increased interaction of molecules with their image charges on graphene. Consequently, the molecular states are stabilized and shift to lower energies. These findings reveal the local variation of polarizability induced by nitrogen dopant opening new routes towards the electronic tuning of graphene.

  4. Molecular adsorbates as probes of the local properties of doped graphene

    PubMed Central

    Pham, Van Dong; Joucken, Frédéric; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Sporken, Robert; Santos, Maria Cristina dos; Lagoute, Jérôme

    2016-01-01

    Graphene-based sensors are among the most promising of graphene’s applications. The ability to signal the presence of molecular species adsorbed on this atomically thin substrate has been explored from electric measurements to light scattering. Here we show that the adsorbed molecules can be used to sense graphene properties. The interaction of porphyrin molecules with nitrogen-doped graphene has been investigated using scanning tunneling microscopy and ab initio calculations. Molecular manipulation was used to reveal the surface below the adsorbed molecules allowing to achieve an atomic-scale measure of the interaction of molecules with doped graphene. The adsorbate’s frontier electronic states are downshifted in energy as the molecule approaches the doping site, with largest effect when the molecule sits over the nitrogen dopant. Theoretical calculations showed that, due to graphene’s high polarizability, the adsorption of porphyrin induces a charge rearrangement on the substrate similar to the image charges on a metal. This charge polarization is enhanced around nitrogen site, leading to an increased interaction of molecules with their image charges on graphene. Consequently, the molecular states are stabilized and shift to lower energies. These findings reveal the local variation of polarizability induced by nitrogen dopant opening new routes towards the electronic tuning of graphene. PMID:27097555

  5. Thermodynamic and kinetic studies of laser thermal processing of heavily boron-doped amorphous silicon using molecular dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Liguo; Clancy, Paulette; Thompson, Michael O.; Murthy, Cheruvu S.

    2002-09-01

    Laser thermal processing (LTP) has been proposed as a means to avoid unwanted transient enhanced diffusion and deactivation of dopants, especially boron and arsenic, during the formation of ultrashallow junctions. Although experimental studies have been carried out to determine the efficacy of LTP for pure Si and lightly B-doped junctions, the effects of high concentrations of dopants (above 2% B) on the thermodynamic and kinetic properties of the regrown film are unknown. In this study, a classical interatomic potential model [Stillinger-Weber (SW)] is used with a nonequilibrium molecular dynamics computer simulation technique to study the laser thermal processing of heavily B-doped Si in the range 2-10 at. % B. We observe only a small effect of boron concentration on the congruent melting temperature of the B:Si alloy, and thus the narrowing of the "process window" for LTP is predicted to be small. No significant tendency for boron to segregate was observed at either the regrowth front or the buried c-Si interface during fast regrowth. The B-doped region regrew as defect-free crystal with full activation of the boron atoms at low boron concentrations (2%), in good agreement with experiments. As the concentration of boron increased, the number of intrinsic Si defects and boron interstitials in the regrown materials increased, with a minor amount of boron atoms in clusters (<2%). An instability limit for crystal regrowth was observed at around 8%-10% boron atoms during fast regrowth; systems with 10% B showed partial amorphization during regrowth. Comparison with tight-binding quantum mechanical calculations showed that the SW model gives similar diffusivities in the liquid and tendency to cluster, but the lifetimes of the SW clusters are considerably too long (>150 ps, compared to 5 ps in tight binding). The importance of adequate system size is discussed.

  6. Long-wavelength PtSi infrared detectors fabricated by incorporating a p(+) doping spike grown by molecular beam epitaxy

    NASA Technical Reports Server (NTRS)

    Lin, T. L.; Park, J. S.; George, T.; Jones, E. W.; Fathauer, R. W.; Maserjian, J.

    1993-01-01

    By incorporating a 1-nm-thick p(+) doping spike at the PtSi/Si interface, we have successfully demonstrated extended cutoff wavelengths of PtSi Schottky infrared detectors in the long wavelength infrared (LWIR) regime for the first time. The extended cutoff wavelengths resulted from the combined effects of an increased electric field near the silicide/Si interface due to the p(+) doping spike and the Schottky image force. The p(+) doping spikes were grown by molecular beam epitaxy at 450 C, using elemental boron as the dopant source, with doping concentrations ranging from 5 x 10 exp 19 to 2 x 10 exp 20/cu cm. Transmission electron microscopy indicated good crystalline quality of the doping spikes. The cutoff wavelengths were shown to increase with increasing doping concentrations of the p(+) spikes. Thermionic emission dark current characteristics were observed and photoresponses in the LWIR regime were demonstrated.

  7. Characterization of Si volume- and delta-doped InGaAs grown by molecular beam epitaxy

    SciTech Connect

    Fedoryshyn, Y.; Kaspar, P.; Jaeckel, H.; Beck, M.

    2010-05-15

    Bulk InGaAs layers were grown at 400 deg. C lattice-matched to InP semi-insulating substrates by molecular beam epitaxy. Si doping of the layers was performed by applying volume- and delta-doping techniques. The samples were characterized by capacitance-voltage, van der Pauw-Hall, secondary ion mass spectroscopy and photoluminescence measurements. Good agreement in terms of dependence of mobility and Burstein-Moss shift shift on doping concentration in samples doped by the two different techniques was obtained. Amphoteric behavior of Si was observed at doping concentrations higher than {approx}2.9x10{sup 19} cm{sup -3} in both delta- and volume-doped samples. Degradation of InGaAs crystalline quality occurred in samples with Si concentrations higher than {approx}4x10{sup 19} cm{sup -3}.

  8. Theoretical design of a novel copper doped gold cluster supported on graphene utilizing ab initio molecular dynamics simulations

    SciTech Connect

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2015-12-31

    Ab initio molecular dynamics simulations have been used to inspect the adsorption of O{sub 2} to a small gold-copper alloy cluster supported on graphene. The exposed Cu atom in this cluster acts as a crucial attractive site for the approaching of O{sub 2} and consequently widens the reaction channel for the adsorption process. Conversely, a pure Au cluster on the same graphene support is inactive for the O{sub 2} adsorption because the corresponding reaction channel for the adsorption is very narrow. These results clearly indicate that doping a different metal to the Au cluster is a way to enhance the oxygen adsorption and to promote catalytic reactions.

  9. Carbon doping in molecular beam epitaxy of GaAs from a heated graphite filament

    NASA Technical Reports Server (NTRS)

    Malik, R. J.; Nottenberg, R. N.; Schubert, E. F.; Walker, J. F.; Ryan, R. W.

    1988-01-01

    Carbon doping of GaAs grown by molecular beam epitaxy has been obtained for the first time by use of a heated graphite filament. Controlled carbon acceptor concentrations over the range of 10 to the 17th-10 to the 20th/cu cm were achieved by resistively heating a graphite filament with a direct current power supply. Capacitance-voltage, p/n junction and secondary-ion mass spectrometry measurements indicate that there is negligible diffusion of carbon during growth and with postgrowth rapid thermal annealing. Carbon was used for p-type doping in the base of Npn AlGaAs/GaAs heterojunction bipolar transistors. Current gains greater than 100 and near-ideal emitter heterojunctions were obtained in transistors with a carbon base doping of 1 x 10 to the 19th/cu cm. These preliminary results indicate that carbon doping from a solid graphite source may be an attractive substitute for beryllium, which is known to have a relatively high diffusion coefficient in GaAs.

  10. Electrical and optical properties of Fe doped AlGaN grown by molecular beam epitaxy

    SciTech Connect

    Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.; Kozhukhova, E. A.; Dabiran, A. M.; Chow, P. P.; Wowchak, A. M.; Pearton, S. J.

    2010-01-15

    Electrical and optical properties of AlGaN grown by molecular beam epitaxy were studied in the Al composition range 15%-45%. Undoped films were semi-insulating, with the Fermi level pinned near E{sub c}-0.6-0.7 eV. Si doping to (5-7)x10{sup 17} cm{sup -3} rendered the 15% Al films conducting n-type, but a large portion of the donors were relatively deep (activation energy 95 meV), with a 0.15 eV barrier for capture of electrons giving rise to strong persistent photoconductivity (PPC) effects. The optical threshold of this effect was {approx}1 eV. Doping with Fe to a concentration of {approx}10{sup 17} cm{sup -3} led to decrease in concentration of uncompensated donors, suggesting compensation by Fe acceptors. Addition of Fe strongly suppressed the formation of PPC-active centers in favor of ordinary shallow donors. For higher Al compositions, Si doping of (5-7)x10{sup 17} cm{sup -3} did not lead to n-type conductivity. Fe doping shifted the bandedge luminescence by 25-50 meV depending on Al composition. The dominant defect band in microcathodoluminescence spectra was the blue band near 3 eV, with the energy weakly dependent on composition.

  11. Elastic properties of polymer-doped dilute lamellar phases: A small-angle neutron scattering study

    NASA Astrophysics Data System (ADS)

    Ficheux, M.-F.; Bellocq, A.-M.; Nallet, F.

    2001-03-01

    We investigate experimentally, using small-angle neutron scattering the elastic properties of polymer-doped dilute lamellar phases. In our system the polymer is water-soluble but nevertheless partially adsorbs onto the negatively charged surfactant bilayers. The effective polymer-mediated interaction between bilayers is less repulsive than the weakly screened electrostatic interaction that prevails at zero polymer content. It even becomes attractive in some regions of the phase diagram. Small-angle neutron scattering allows us to measure directly the Caillé exponent η characterizing the bilayer fluctuations in lamellar (smectic A) phases, and thus indirectly estimate the compression modulus bar{B} as a measure of the strength of the bilayer-bilayer interactions. The compression modulus appears to be vanishing at a point located on the lamellar-lamellar phase separation boundary, a candidate critical point.

  12. NMR of small solutes in liquid crystals and molecular sieves

    NASA Astrophysics Data System (ADS)

    Ylihautala, Mika Petri

    The present thesis deals with the nuclear magnetic resonance (NMR) spectroscopy of small solutes applied to the studies of liquid crystals and molecular sieves. In this method, changes induced by the investigated environment to the static spectral parameters (i.e. nuclear shielding, indirect and direct spin-spin coupling and quadrupole coupling) of the solute are measured. The nuclear shielding of dissolved noble gases is utilized for the studies of thermotropic liquid crystals. The relation between the symmetry properties of mesophases and the nuclear shielding is described. The different interaction mechanisms perturbing the observed noble gas nuclear shielding are discussed, particularly, the role of long-range attractive van der Waals interactions is brought out. The suitability of the noble gas NMR spectroscopy to the studies of Iyotropic liquid crystals is investigated in terms of nuclear shielding and quadrupole coupling interactions. In molecular sieve systems, the effect of inter- and intracrystalline motions of solutes on their NMR spectra is discussed. A novel method for the measurement of the intracrystalline motions is developed. The distinctions in the 13C shielding of methane adsorbed in AlPO4-11 and SAPO-11, two structurally similar molecular sieves differing in composition, are indicated.

  13. Exploiting molecular dynamics in Nested Sampling simulations of small peptides

    NASA Astrophysics Data System (ADS)

    Burkoff, Nikolas S.; Baldock, Robert J. N.; Várnai, Csilla; Wild, David L.; Csányi, Gábor

    2016-04-01

    Nested Sampling (NS) is a parameter space sampling algorithm which can be used for sampling the equilibrium thermodynamics of atomistic systems. NS has previously been used to explore the potential energy surface of a coarse-grained protein model and has significantly outperformed parallel tempering when calculating heat capacity curves of Lennard-Jones clusters. The original NS algorithm uses Monte Carlo (MC) moves; however, a variant, Galilean NS, has recently been introduced which allows NS to be incorporated into a molecular dynamics framework, so NS can be used for systems which lack efficient prescribed MC moves. In this work we demonstrate the applicability of Galilean NS to atomistic systems. We present an implementation of Galilean NS using the Amber molecular dynamics package and demonstrate its viability by sampling alanine dipeptide, both in vacuo and implicit solvent. Unlike previous studies of this system, we present the heat capacity curves of alanine dipeptide, whose calculation provides a stringent test for sampling algorithms. We also compare our results with those calculated using replica exchange molecular dynamics (REMD) and find good agreement. We show the computational effort required for accurate heat capacity estimation for small peptides. We also calculate the alanine dipeptide Ramachandran free energy surface for a range of temperatures and use it to compare the results using the latest Amber force field with previous theoretical and experimental results.

  14. Infrared spectra of small molecular ions trapped in solid neon

    SciTech Connect

    Jacox, Marilyn E.

    2015-01-22

    The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm{sup !1}. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C{sub 2}H{sub 4} and BF{sub 3} will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H{sub 2} is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O{sub 4}{sup +}, NH{sub 4}{sup +}, HOCO{sup +}, and HCO{sub 2}{sup !}.

  15. Infrared spectra of small molecular ions trapped in solid neon

    NASA Astrophysics Data System (ADS)

    Jacox, Marilyn E.

    2015-01-01

    The infrared spectrum of a molecular ion provides a unique signature for that species, gives information on its structure, and is amenable to remote sensing. It also serves as a comparison standard for refining ab initio calculations. Experiments in this laboratory trap molecular ions in dilute solid solution in neon at 4.2 K in sufficient concentration for observation of their infrared spectra between 450 and 4000 cm!1. Discharge-excited neon atoms produce cations by photoionization and/or Penning ionization of the parent molecule. The resulting electrons are captured by other molecules, yielding anions which provide for overall charge neutrality of the deposit. Recent observations of ions produced from C2H4 and BF3 will be discussed. Because of their relatively large possibility of having low-lying excited electronic states, small, symmetric molecular cations are especially vulnerable to breakdown of the Born-Oppenheimer approximation. Some phenomena which can result from this breakdown will be discussed. Ion-molecule reaction rates are sufficiently high that in some systems absorptions of dimer cations and anions are also observed. When H2 is introduced into the system, the initially-formed ion may react with it. Among the species resulting from such ion-molecule reactions that have recently been studied are O4+, NH4+, HOCO+, and HCO2!.

  16. Theoretical Considerations for the Design of Molecularly-Doped Nanostructures with Tunable Field-Dependent Mobility

    NASA Astrophysics Data System (ADS)

    Kenkre, V. M.; Parris, P. E.; Dunlap, D. H.

    2001-03-01

    Calculations are presented to address the possibility of designing materials and nanostructures with controllable charge transport capabilities. Building upon the current understanding of the relation between the mobility of photoinjected charges in molecularly-doped polymers and the disordered dipolar environment through which they move, we show how the relative alignment of permanent electric dipoles in the nanostructure associated can enhance or reduce the field dependent mobility of carriers injected into the sample. We consider domains which arise in liquid crystals as well as those induced by poling with an external field.

  17. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    SciTech Connect

    Lara-Castells, M. P. de Aguirre, N. F. Delgado-Barrio, G. Villarreal, P.; Mitrushchenkov, A. O.

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  18. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    NASA Astrophysics Data System (ADS)

    de Lara-Castells, M. P.; Aguirre, N. F.; Delgado-Barrio, G.; Villarreal, P.; Mitrushchenkov, A. O.

    2015-01-01

    An efficient full-configuration-interaction "nuclear orbital" treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic "solvent" wave-functions and applied to 3HeN clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped 3HeN clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-3HeN clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl2(X)-(4He )N clusters, are also shown.

  19. Synthesis, Separation, and Characterization of Small and Highly Fluorescent Nitrogen-Doped Carbon NanoDots.

    PubMed

    Arcudi, Francesca; Đorđević, Luka; Prato, Maurizio

    2016-02-01

    A facile bottom-up approach to carbon nanodots (CNDs) is reported, using a microwave-assisted procedure under controlled conditions. The as-prepared nitrogen-doped CNDs (NCNDs) show narrow size-distribution, abundant surface traps and functional groups, resulting in tunable fluorescent emission and excellent solubility in water. Moreover, we present a general method for the separation of NCNDs by low-pressure size-exclusion chromatography, leading to an even narrower size distribution, different surface composition, and optical properties. They display among the smallest size and the highest FLQYs reported so far. (13)C-enriched starting materials produced N(13) CNDs suitable for thorough NMR studies, which gave useful information on their molecular structure. Moreover, they can be easily functionalized and can be used as water-soluble carriers. This work provides an avenue to size- and surface-controllable and structurally defined NCNDs for applications in areas such as optoelectronics, biomedicine, and bioimaging. PMID:26733058

  20. Molecular Responses to Small Regulating Molecules against Huanglongbing Disease

    PubMed Central

    Martinelli, Federico; Dolan, David; Fileccia, Veronica; Reagan, Russell L.; Phu, My; Spann, Timothy M.; McCollum, Thomas G.; Dandekar, Abhaya M.

    2016-01-01

    Huanglongbing (HLB; citrus greening) is the most devastating disease of citrus worldwide. No cure is yet available for this disease and infected trees generally decline after several months. Disease management depends on early detection of symptoms and chemical control of insect vectors. In this work, different combinations of organic compounds were tested for the ability to modulate citrus molecular responses to HLB disease beneficially. Three small-molecule regulating compounds were tested: 1) L-arginine, 2) 6-benzyl-adenine combined with gibberellins, and 3) sucrose combined with atrazine. Each treatment contained K-phite mineral solution and was tested at two different concentrations. Two trials were conducted: one in the greenhouse and the other in the orchard. In the greenhouse study, responses of 42 key genes involved in sugar and starch metabolism, hormone-related pathways, biotic stress responses, and secondary metabolism in treated and untreated mature leaves were analyzed. TGA5 was significantly induced by arginine. Benzyladenine and gibberellins enhanced two important genes involved in biotic stress responses: WRKY54 and WRKY59. Sucrose combined with atrazine mainly upregulated key genes involved in carbohydrate metabolism such as sucrose-phosphate synthase, sucrose synthase, starch synthase, and α-amylase. Atrazine also affected expression of some key genes involved in systemic acquired resistance such as EDS1, TGA6, WRKY33, and MYC2. Several treatments upregulated HSP82, which might help protect protein folding and integrity. A subset of key genes was chosen as biomarkers for molecular responses to treatments under field conditions. GPT2 was downregulated by all small-molecule treatments. Arginine-induced genes involved in systemic acquired resistance included PR1, WRKY70, and EDS1. These molecular data encourage long-term application of treatments that combine these regulating molecules in field trials. PMID:27459099

  1. Molecular Responses to Small Regulating Molecules against Huanglongbing Disease.

    PubMed

    Martinelli, Federico; Dolan, David; Fileccia, Veronica; Reagan, Russell L; Phu, My; Spann, Timothy M; McCollum, Thomas G; Dandekar, Abhaya M

    2016-01-01

    Huanglongbing (HLB; citrus greening) is the most devastating disease of citrus worldwide. No cure is yet available for this disease and infected trees generally decline after several months. Disease management depends on early detection of symptoms and chemical control of insect vectors. In this work, different combinations of organic compounds were tested for the ability to modulate citrus molecular responses to HLB disease beneficially. Three small-molecule regulating compounds were tested: 1) L-arginine, 2) 6-benzyl-adenine combined with gibberellins, and 3) sucrose combined with atrazine. Each treatment contained K-phite mineral solution and was tested at two different concentrations. Two trials were conducted: one in the greenhouse and the other in the orchard. In the greenhouse study, responses of 42 key genes involved in sugar and starch metabolism, hormone-related pathways, biotic stress responses, and secondary metabolism in treated and untreated mature leaves were analyzed. TGA5 was significantly induced by arginine. Benzyladenine and gibberellins enhanced two important genes involved in biotic stress responses: WRKY54 and WRKY59. Sucrose combined with atrazine mainly upregulated key genes involved in carbohydrate metabolism such as sucrose-phosphate synthase, sucrose synthase, starch synthase, and α-amylase. Atrazine also affected expression of some key genes involved in systemic acquired resistance such as EDS1, TGA6, WRKY33, and MYC2. Several treatments upregulated HSP82, which might help protect protein folding and integrity. A subset of key genes was chosen as biomarkers for molecular responses to treatments under field conditions. GPT2 was downregulated by all small-molecule treatments. Arginine-induced genes involved in systemic acquired resistance included PR1, WRKY70, and EDS1. These molecular data encourage long-term application of treatments that combine these regulating molecules in field trials. PMID:27459099

  2. Growth and magnetic property of antiperovskite manganese nitride films doped with Cu by molecular beam epitaxy

    SciTech Connect

    Yu, Fengmei; Ren, Lizhu; Meng, Meng; Wang, Yunjia; Yang, Mei; Wu, Shuxiang; Li, Shuwei

    2014-04-07

    Manganese nitrides thin films on MgO (100) substrates with and without Cu-doping have been fabricated by plasma assisted molecular beam epitaxy. Antiperovskite compounds Mn{sub 3.6}Cu{sub 0.4}N have been grown in the case of Cu-doping, and the pure Mn{sub 3}N{sub 2} single crystal has been obtained without Cu-doping. The Mn{sub 3.6}Cu{sub 0.4}N exhibits ferrimagnetism, and the magnetization of Mn{sub 3.6}Cu{sub 0.4}N increases upon the temperature decreasing from 300 K to 5 K, similar to Mn{sub 4}N. The exchange bias (EB) effects emerge in the Mn{sub 3.6}Cu{sub 0.4}N films. The EB behavior is originated from the interfaces between ferrimagnetic Mn{sub 3.6}Cu{sub 0.4}N and antiferromagnetic metal Mn, which is verified to be formed by the data of x-ray photoelectron spectroscopy. The present results not only provide a strategy for producing functional antiperovskite manganese nitrides, but also shed promising light on fabricating the exchange bias part of spintronic devices.

  3. Analysis of plume following ultraviolet laser ablation of doped polymers: Dependence on polymer molecular weight

    SciTech Connect

    Rebollar, Esther; Oujja, Mohamed; Bounos, Giannis; Kolloch, Andreas; Georgiou, Savas; Castillejo, Marta

    2007-02-01

    This work investigates the effect of polymer molecular weight M{sub W} on the plume characteristics of poly(methyl methacrylate) (PMMA) and polystyrene (PS) films doped with iodonaphthalene (NapI) and iodophenanthrene (PhenI) following irradiation in vacuum at 248 nm. Laser-induced fluorescence probing of the plume reveals the presence of ArH products (NapH and PhenH from, respectively, NapI- and PhenI-doped films). While a bimodal translational distribution of these products is observed in all cases, on average, a slower translational distribution is observed in the low M{sub W} system. The extent of the observed dependence is reduced as the optical absorption coefficient of the film increases, i.e., in the sequence NapI/PMMA, PhenI/PMMA, and PS-doped films. Further confirmation of the bimodal translational distributions is provided by monitoring in situ the temporally resolved attenuation by the plume as it expands in vacuum of a continuous wave helium-neon laser propagating parallel to the substrate. Results are discussed in the framework of the bulk photothermal model, according to which ejection requires that a critical number of bonds are broken.

  4. Arsenic p-Doping of HgCdTe Grown by Molecular Beam Epitaxy (MBE): A Solved Problem?

    NASA Astrophysics Data System (ADS)

    Garland, James W.; Grein, Christoph; Sivananthan, Sivalingam

    2013-11-01

    The goal of achieving well-controlled, reproducibly p-doped mercury cadmium telluride (HgCdTe) with sharp p- n junctions and low Shockley-Read-Hall contribution τ SRH to the minority carrier lifetime τ has been pursued for the past 30 years by the HgCdTe molecular beam epitaxial (MBE) growth community, but remains elusive. On the other hand, n-doping with In avoids the short τ SRH characteristic of arsenic-doped MBE-grown HgCdTe and is well controlled, stable, and reproducibly 100% activated as-grown. However, as discussed herein, because of inherent limitations of n-doped absorber layers, overcoming the challenges of successfully p-doping HgCdTe remains an important problem, especially for long-wavelength infrared detectors. We briefly review the achievements that have been made in p-doping HgCdTe, point out the reasons why achieving well-controlled, reproducibly p-doped MBE-grown HgCdTe with a lifetime τ not limited by τ SRH remains a very important task, discuss the probable origin of the short τ SRH in MBE-grown HgCdTe, and discuss possible ways to achieve much longer values of τ SRH in MBE-grown p-doped HgCdTe.

  5. Small-Molecule Hormones: Molecular Mechanisms of Action

    PubMed Central

    Budzińska, Monika

    2013-01-01

    Small-molecule hormones play crucial roles in the development and in the maintenance of an adult mammalian organism. On the molecular level, they regulate a plethora of biological pathways. Part of their actions depends on their transcription-regulating properties, exerted by highly specific nuclear receptors which are hormone-dependent transcription factors. Nuclear hormone receptors interact with coactivators, corepressors, basal transcription factors, and other transcription factors in order to modulate the activity of target genes in a manner that is dependent on tissue, age and developmental and pathophysiological states. The biological effect of this mechanism becomes apparent not earlier than 30–60 minutes after hormonal stimulus. In addition, small-molecule hormones modify the function of the cell by a number of nongenomic mechanisms, involving interaction with proteins localized in the plasma membrane, in the cytoplasm, as well as with proteins localized in other cellular membranes and in nonnuclear cellular compartments. The identity of such proteins is still under investigation; however, it seems that extranuclear fractions of nuclear hormone receptors commonly serve this function. A direct interaction of small-molecule hormones with membrane phospholipids and with mRNA is also postulated. In these mechanisms, the reaction to hormonal stimulus appears within seconds or minutes. PMID:23533406

  6. A rhenium complex doped in a silica molecular sieve for molecular oxygen sensing: Construction and characterization

    NASA Astrophysics Data System (ADS)

    Yang, Xiaozhou; Li, Yanxiao

    2016-01-01

    This paper reported a diamine ligand and its Re(I) complex for potential application in oxygen sensing. The novelty of this diamine ligand localized at its increased conjugation chain which had a typical electron-withdrawing group of 1,3,4-oxadiazole. Electronic distribution of excited electrons and their lifetime were supposed to be increased, favoring oxygen sensing collision. This hypothesis was confirmed by single crystal analysis, theoretical calculation and photophysical measurement. It was found that this Re(I) complex had a long-lived emission peaking at 545 nm, favoring sensing application. By doping this complex into a silica matrix MCM-41, oxygen sensing performance and mechanism of the resulting composites were discussed in detail. Non-linear Stern-Volmer working curves were observed with maximum sensitivity of 5.54 and short response time of ~ 6 s.

  7. A rhenium complex doped in a silica molecular sieve for molecular oxygen sensing: Construction and characterization.

    PubMed

    Yang, Xiaozhou; Li, Yanxiao

    2016-01-15

    This paper reported a diamine ligand and its Re(I) complex for potential application in oxygen sensing. The novelty of this diamine ligand localized at its increased conjugation chain which had a typical electron-withdrawing group of 1,3,4-oxadiazole. Electronic distribution of excited electrons and their lifetime were supposed to be increased, favoring oxygen sensing collision. This hypothesis was confirmed by single crystal analysis, theoretical calculation and photophysical measurement. It was found that this Re(I) complex had a long-lived emission peaking at 545 nm, favoring sensing application. By doping this complex into a silica matrix MCM-41, oxygen sensing performance and mechanism of the resulting composites were discussed in detail. Non-linear Stern-Volmer working curves were observed with maximum sensitivity of 5.54 and short response time of ~6 s. PMID:26478986

  8. N-doped carbon networks: alternative materials tracing new routes for activating molecular hydrogen.

    PubMed

    Cortese, Remedios; Ferrante, Francesco; Roggan, Stefan; Duca, Dario

    2015-02-23

    The fragmentation of molecular hydrogen on N-doped carbon networks was investigated by using molecular (polyaromatic macrocycles) as well as truncated and periodic (carbon nanotubes) models. The computational study was focused on the ergonicity analysis of the reaction and on the properties of the transition states involved when constellations of three or four pyridinic nitrogen atom defects are present in the carbon network. Calculations show that whenever N-defects are embedded in species characterized by large conjugated π-systems, either in polyaromatic macrocycles or carbon nanotubes, the corresponding H2 bond cleavage is largely exergonic. The fragmentation Gibbs free energy is affected by the final arrangement of the hydrogen atoms on the defect and by the extension of the π-electron cloud, but it is not influenced by the curvature of the system. PMID:25614208

  9. Molecular orbital model of optical centers in bismuth-doped glasses.

    PubMed

    Kustov, E F; Bulatov, L I; Dvoyrin, V V; Mashinsky, V M

    2009-05-15

    Spectroscopic properties of optical fibers with a bismuth-doped silicate glass core are explained on the basis of molecular orbital theory and a solution of the Schrödinger equation, which takes into account the exchange, the spin-orbital, and the glass field potential interactions of s, p, and d electron shells of bismuth with s(sigma), p(sigma), and p(pi) orbits of oxygen atoms. The approach can explain the IR luminescence properties of other optical centers formed by other atoms with the same structure of electron shells as the bismuth atom. The model of transitions based on intramolecular charge transfer between molecular orbital and metallic states is proposed. PMID:19448817

  10. Photophysical processes of triplet states and radical ions in pure and molecularly doped polymers. Final report

    SciTech Connect

    Burkhart, R.D.

    1998-01-01

    Both the past and current objectives are to learn how to control the rate and direction of triplet exciton migration in both pure and molecularly doped polymer systems. Since triplet excimers are efficient traps for migrating excitons, a secondary objective has been to characterize these excimers with a view toward their use as rate modifiers or excited state quenchers. Further objectives included those stated above as past and current objectives but with an additional goal. The authors learned that fluid solutions of many of the nitrogen containing chromophores with which they work produce both radical cations and anions upon excimer laser excitation. They also learned that a phosphorus analogue behaves similarly. At this time the mechanism of charge generation in these systems is not well established but they do know that the electronically excited states and radical ions can potentially interconvert. They wanted to find out whether or not the pure or molecularly doped polymer systems could be used in a step-wise sequence involving light absorption followed by charge generation. All of their activities are oriented toward the potential end use of polymeric systems in the conversion of light energy to perform various types of useful work.

  11. Molecular Design of Doped Polymers for Thermoelectric Systems-Final Technical Report

    SciTech Connect

    Chabinyc, Michael L.; Hawker, Craig J.

    2013-10-09

    The self-assembly of organic semiconducting molecules and polymers is critical for their electrical properties. This project addressed the design of organic semiconductors with novel synthetic building blocks for proton-dopable conducting materials and the molecular order and microstructure of high performance semiconducting polymers blended with charge transfer dopants. Novel azulene donor-acceptor materials were designed and synthesized with unique electronic effects upon protonation to generate charged species in solution. The microstructure and optical properties of these derivatives were examined to develop structure-property relationships. Studies of the microstructure of blends of charge transfer doped semiconducting polymers revealed highly ordered conductive phases in blends. The molecular packing of one blend was studied in detail using a combination of solid-state NMR and x-ray scattering revealing that dopant incorporation is unlikely to be random as assumed in transport models. Studies of the electrical properties of these highly ordered blends revealed a universal trend between the thermopower and electrical conductivity of semiconducting polymers that is independent of the doping mechanism.

  12. Small molecular antibacterial peptoid mimics: the simpler the better!

    PubMed

    Ghosh, Chandradhish; Manjunath, Goutham B; Akkapeddi, Padma; Yarlagadda, Venkateswarlu; Hoque, Jiaul; Uppu, Divakara S S M; Konai, Mohini M; Haldar, Jayanta

    2014-02-27

    The emergence of multidrug resistant bacteria compounded by the depleting arsenal of antibiotics has accelerated efforts toward development of antibiotics with novel mechanisms of action. In this report, we present a series of small molecular antibacterial peptoid mimics which exhibit high in vitro potency against a variety of Gram-positive and Gram-negative bacteria, including drug-resistant species such as methicillin-resistant Staphylococcus aureus and vancomycin-resistant Enterococcus faecium. The highlight of these compounds is their superior activity against the major nosocomial pathogen Pseudomonas aeruginosa. Nontoxic toward mammalian cells, these rapidly bactericidal compounds primarily act by permeabilization and depolarization of bacterial membrane. Synthetically simple and selectively antibacterial, these compounds can be developed into a newer class of therapeutic agents against multidrug resistant bacterial species. PMID:24479371

  13. Frequency Domain Fluorescent Molecular Tomography and Molecular Probes for Small Animal Imaging

    NASA Astrophysics Data System (ADS)

    Kujala, Naresh Gandhi

    Fluorescent molecular tomography (FMT) is a noninvasive biomedical optical imaging that enables 3-dimensional quantitative determination of fluorochromes distributed in biological tissues. There are three methods for imaging large volume tissues based on different light sources: (a) using a light source of constant intensity, through a continuous or constant wave, (b) using a light source that is intensity modulated with a radio frequency (RF), and (c) using ultrafast pulses in the femtosecond range. In this study, we have developed a frequency domain fluorescent molecular tomographic system based on the heterodyne technique, using a single source and detector pair that can be used for small animal imaging. In our system, the intensity of the laser source is modulated with a RF frequency to produce a diffuse photon density wave in the tissue. The phase of the diffuse photon density wave is measured by comparing the reference signal with the signal from the tissue using a phasemeter. The data acquisition was performed by using a Labview program. The results suggest that we can measure the phase change from the heterogeneous inside tissue. Combined with fiber optics and filter sets, the system can be used to sensitively image the targeted fluorescent molecular probes, allowing the detection of cancer at an early stage. We used the system to detect the tumor-targeting molecular probe Alexa Fluor 680 and Alexa Fluor 750 bombesin peptide conjugates in phantoms as well as mouse tissues. We also developed and evaluated fluorescent Bombesin (BBN) probes to target gastrin-releasing peptide (GRP) receptors for optical molecular imaging. GRP receptors are over-expressed in several types of human cancer cells, including breast, prostate, small cell lung, and pancreatic cancers. BBN is a 14 amino acid peptide that is an analogue to human gastrin-releasing peptide that binds specifically to GRPr receptors. BBN conjugates are significant in cancer detection and therapy. The

  14. Integrated molecular portrait of non-small cell lung cancers

    PubMed Central

    2013-01-01

    Background Non-small cell lung cancer (NSCLC), a leading cause of cancer deaths, represents a heterogeneous group of neoplasms, mostly comprising squamous cell carcinoma (SCC), adenocarcinoma (AC) and large-cell carcinoma (LCC). The objectives of this study were to utilize integrated genomic data including copy-number alteration, mRNA, microRNA expression and candidate-gene full sequencing data to characterize the molecular distinctions between AC and SCC. Methods Comparative genomic hybridization followed by mutational analysis, gene expression and miRNA microarray profiling were performed on 123 paired tumor and non-tumor tissue samples from patients with NSCLC. Results At DNA, mRNA and miRNA levels we could identify molecular markers that discriminated significantly between the various histopathological entities of NSCLC. We identified 34 genomic clusters using aCGH data; several genes exhibited a different profile of aberrations between AC and SCC, including PIK3CA, SOX2, THPO, TP63, PDGFB genes. Gene expression profiling analysis identified SPP1, CTHRC1and GREM1 as potential biomarkers for early diagnosis of the cancer, and SPINK1 and BMP7 to distinguish between AC and SCC in small biopsies or in blood samples. Using integrated genomics approach we found in recurrently altered regions a list of three potential driver genes, MRPS22, NDRG1 and RNF7, which were consistently over-expressed in amplified regions, had wide-spread correlation with an average of ~800 genes throughout the genome and highly associated with histological types. Using a network enrichment analysis, the targets of these potential drivers were seen to be involved in DNA replication, cell cycle, mismatch repair, p53 signalling pathway and other lung cancer related signalling pathways, and many immunological pathways. Furthermore, we also identified one potential driver miRNA hsa-miR-944. Conclusions Integrated molecular characterization of AC and SCC helped identify clinically relevant markers

  15. A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid

    NASA Astrophysics Data System (ADS)

    Shahadat, Muhammad Rubayat Bin; Ahmed, Shafkat; Morshed, A. K. M. M.

    2016-07-01

    Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass in the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.

  16. Growth and characterization of Sc-doped EuO thin films

    SciTech Connect

    Altendorf, S. G.; Reisner, A.; Chang, C. F.; Hollmann, N.; Rata, A. D.; Tjeng, L. H.

    2014-02-03

    The preparation of 3d-transition metal-doped EuO thin films by molecular beam epitaxy is investigated using the example of Sc doping. The Sc-doped EuO samples display a good crystalline structure, despite the relatively small ionic radius of the dopant. The Sc doping leads to an enhancement of the Curie temperature to up to 125 K, remarkably similar to previous observations on lanthanide-doped EuO.

  17. Detection of small interfering RNA (siRNA) by mass spectrometry procedures in doping controls.

    PubMed

    Thomas, Andreas; Walpurgis, Katja; Delahaut, Philippe; Kohler, Maxie; Schänzer, Wilhelm; Thevis, Mario

    2013-01-01

    Uncovering manipulation of athletic performance via small interfering (si)RNA is an emerging field in sports drug testing. Due to the potential to principally knock down every target gene in the organism by means of the RNA interference pathway, this facet of gene doping has become a realistic scenario. In the present study, two distinct model siRNAs comprising 21 nucleotides were designed as double strands which were perfect counterparts to a sequence of the respective messenger RNA coding the muscle regulator myostatin of Rattus norvegicus. Several modified nucleotides were introduced in both the sense and the antisense strand comprising phosphothioates, 2'-O-methylation, 2'-fluoro-nucleotides, locked nucleic acids and a cholesterol tag at the 3'-end. The model siRNAs were applied to rats at 1 mg/kg (i.v.) and blood as well as urine samples were collected. After isolation of the RNA by means of a RNA purification kit, the target analytes were detected by liquid chromatography - high resolution/high accuracy mass spectrometry (LC-HRMS). Analytes were detected as modified nucleotides after alkaline hydrolysis, as intact oligonucleotide strands (top-down) and by means of denaturing SDS-PAGE analysis. The gel-separated siRNA was further subjected to in-gel hydrolysis with different RNases and subsequent identification of the fragments by untargeted LC-HRMS analysis (bottom-up, 'experimental RNomics'). Combining the results of all approaches, the identification of several 3'-truncated urinary metabolites was accomplished and target analytes were detected up to 24 h after a single administration. Simultaneously collected blood samples yielded no promising results. The methods were validated and found fit-for-purpose for doping controls. PMID:23913913

  18. Molecular Doping the Topological Dirac Semimetal Na3Bi across the Charge Neutrality Point with F4-TCNQ.

    PubMed

    Edmonds, Mark T; Hellerstedt, Jack; O'Donnell, Kane M; Tadich, Anton; Fuhrer, Michael S

    2016-06-29

    We perform low-temperature transport and high-resolution photoelectron spectroscopy on 20 nm thin film topological Dirac semimetal Na3Bi grown by molecular beam epitaxy. We demonstrate efficient electron depletion ∼10(13) cm(-2) of Na3Bi via vacuum deposition of molecular F4-TCNQ without degrading the sample mobility. For samples with low as-grown n-type doping (1 × 10(12) cm(-2)), F4-TCNQ doping can achieve charge neutrality and even a net p-type doping. Photoelectron spectroscopy and density functional theory are utilized to investigate the behavior of F4-TCNQ on the Na3Bi surface. PMID:27309858

  19. Minority carrier lifetime in iodine-doped molecular beam epitaxy-grown HgCdTe

    SciTech Connect

    Madni, I.; Umana-Membreno, G. A.; Lei, W.; Gu, R.; Antoszewski, J.; Faraone, L.

    2015-11-02

    The minority carrier lifetime in molecular beam epitaxy grown layers of iodine-doped Hg{sub 1−x}Cd{sub x}Te (x ∼ 0.3) on CdZnTe substrates has been studied. The samples demonstrated extrinsic donor behavior for carrier concentrations in the range from 2 × 10{sup 16} cm{sup −3} to 6 × 10{sup 17} cm{sup −3} without any post-growth annealing. At a temperature of 77 K, the electron mobility was found to vary from 10{sup 4} cm{sup 2}/V s to 7 × 10{sup 3} cm{sup 2}/V s and minority carrier lifetime from 1.6 μs to 790 ns, respectively, as the carrier concentration was increased from 2 × 10{sup 16} cm{sup −3} to 6 × 10{sup 17} cm{sup −3}. The diffusion of iodine is much lower than that of indium and hence a better alternative in heterostructures such as nBn devices. The influence of carrier concentration and temperature on the minority carrier lifetime was studied in order to characterize the carrier recombination mechanisms. Measured lifetimes were also analyzed and compared with the theoretical models of the various recombination processes occurring in these materials, indicating that Auger-1 recombination was predominant at higher doping levels. An increase in deep-level generation-recombination centers was observed with increasing doping level, which suggests that the increase in deep-level trap density is associated with the incorporation of higher concentrations of iodine into the HgCdTe.

  20. The influence of negative charged centers on the hole transport in a typical molecularly doped polymer

    NASA Astrophysics Data System (ADS)

    Tyutnev, Andrey P.; Ikhsanov, Renat Sh.; Saenko, Vladimir S.; Pozhidaev, Evgenii D.

    2014-03-01

    We have studied effects of the negative charged centers on the time of flight (TOF) curves measured in a typical hole-conducting molecularly doped polymer. The main effects are the unusual TOF (surface generation) current rise in the preflight region (be it a flat plateau or a cusp) due to the accumulated space charge and the current reduction at all times because of the monomolecular recombination. TOF-2 (bulk generation) transients are less sensitive to charged centers. Analysis of these effects has proved that charged centers do not change the carrier mobility provided that the space charge field and bimolecular recombination are properly accounted for in terms of the proposed two-layer MT model. We have shown that combination of TOF, TOF-1a and TOF-2 variants of the electron-gun based technique allows one to establish definitively the character of the charge carrier transport in MDPs.

  1. Conducting (Si-doped) aluminum nitride epitaxial films grown by molecular beam epitaxy

    SciTech Connect

    Kim, J.G.; Moorthy, M.; Park, R.M.

    1999-07-01

    As a member of the III-V nitride semiconductor family, AlN, which has a direct energy-gap of 6.2eV, has received much attention as a promising material for many applications. However, despite the promising attributes of AlN for various semiconductor devices, research on AlN has been limited and n-type conducting AlN has not been reported. The objective of this research was to understand the factors impacting the conductivity of AlN and to control the conductivity of this material through intentional doping. Prior to the intentional doping study, growth of undoped AlN epilayers was investigated. Through careful selection of substrate preparation methods and growth parameters, relatively low-temperature molecular beam epitaxial growth of AlN films was established which resulted in insulating material. Intentional Si doping during epilayer growth was found to result in conducting films under specific growth conditions. Above a growth temperature of 900 C, AlN films were insulating, however, below a growth temperature of 900 C, the AlN films were conducting. The magnitude of the conductivity and the growth temperature range over which conducting AlN films could be grown were strongly influenced by the presence of a Ga flux during growth. For instance, conducting, Si-doped, AlN films were grown at a growth temperature of 940 C in the presence of a Ga flux while the films were insulating when grown in the absence of a Ga flux at this particular growth temperature. Also, by appropriate selection of the growth parameters, epilayers with n-type conductivity values as large as 0.2 {Omega}{sup {minus}1} cm{sup {minus}1} for AlN and 17 {Omega}{sup {minus}1} cm{sup {minus}1} for Al{sub 0.75}Ga{sub 0.25}N were grown in this work for the first time.

  2. Large anomalous Hall resistance of pair {delta}-doped GaAs structures grown by molecular-beam epitaxy

    SciTech Connect

    Jung, D. W.; Noh, J. P.; Touhidul Islam, A. Z. M.; Otsuka, N.

    2008-02-15

    Beryllium/silicon pair {delta}-doped GaAs structures grown by molecular-beam epitaxy exhibit a Hall resistance which has a nonlinear dependence on the applied magnetic field and which is strongly correlated to the negative magnetoresistance observed under the applied magnetic field parallel to the {delta}-doped layers. Dependence of the occurrence of the nonlinear Hall resistance on the growth condition is investigated. A significantly large increase in both the magnitude and the nonlinearity of the Hall resistance is observed from samples whose GaAs buffer layers are grown under the condition of a low As/Ga flux ratio. Reflection high energy electron diffraction and electron microscope observations show that a faceted surface develops with the growth and postgrowth annealing of a GaAs buffer layer under the condition of a low As flux. From samples which have only Si {delta}-doped layers and exhibit the n-type conduction, such nonlinear Hall resistance is not observed. The nonlinearity of the Hall resistance of Be/Si pair {delta}-doped structures depends on the single parameter B/T, where B and T are the applied magnetic field and the temperature, respectively. Based on these results, it is suggested that the nonlinear Hall resistance of Be/Si pair {delta}-doped structures is the anomalous Hall effect caused by localized spins in {delta}-doped layers.

  3. Rapid growth of localized nature of carriers in the Kondo semiconductor CeFe2Al10 with nonmagnetic ground state due to small Rh doping

    NASA Astrophysics Data System (ADS)

    Tanida, H.; Nakamura, M.; Sera, M.; Nishioka, T.; Matsumura, M.

    2015-12-01

    We examined the chemical doping effect on the Kondo semiconductor CeFe2Al10 with a nonmagnetic ground state by means of the magnetic susceptibility, specific heat, electrical resistivity, and thermopower. The effect of Ru doping on the ground state is small. On the other hand, by a small amount of Rh doping, the magnetic susceptibility is strongly enhanced along the orthorhombic a axis, and a Curie-Weiss behavior is observed in a wide temperature range. The low-temperature specific heat is also strongly enhanced by the doping, and a metallic ground state is realized at low temperatures. These results suggest the collapse of the spin and charge gap due to the suppression of the c -f hybridization effect. From the results of a crystalline electric field analysis on the magnetic susceptibility of Ce (Fe1 -xRhx )2Al10 , it was revealed that the Rh-doping effect on the c -f hybridization effect is anisotropic, especially for the a axis. Similar doping effects are seen in the Rh-doped CeRu2Al10 , Ir-doped CeOs2Al10 , and Si-doped CeRu2Al10 . From these results, we conclude that the collapse of the spin and charge gap by such an excess electron doping is one of the universal features of the Kondo semiconductor Ce T2Al10 (T = Fe, Ru, and Os).

  4. Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Liu, Hongjun; Maginn, Edward

    2013-09-01

    Molecular dynamics simulations were performed to examine the role cation and anion structure have on the performance of ionic liquid (IL) electrolytes for lithium conduction over the temperature range of 320-450 K. Two model ionic liquids were studied: 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([bmim][Tf2N]) and 1-butyl-4-methylpyridinium pyrrolide ([bmpyr][pyl]) doped with Li[Tf2N] and Li[pyl], respectively. The results have demonstrated that the Li+ doped IL containing the planar [bmpyr] cation paired with the planar [pyl] anion significantly outperformed the [bmim][Tf2N] IL. The different coordination of Li+ with the [Tf2N]- or [pyl]- anions produces a remarkable change in IL structure with a concomitant effect on the transport of all ions. For the doped [bmim][Tf2N], each Li+ is coordinated by four oxygen atoms from [Tf2N]- anions. Formation of a rigid structure between Li+ and [Tf2N]- induces a decrease in the mobility of all ions. In contrast, for the doped [bmpyr][pyl], each Li+ is coordinated by two nitrogen atoms from [pyl]- anions. The original alternating structure cation|anion|cation in the neat [bmpyr][pyl] is replaced by another alternating structure cation|anion|Li+|anion|cation in the doped [bmpyr][pyl]. Increases of Li+ mole fraction in doped [bmpyr][pyl] affects the dynamics to a much lesser extent compared with [bmim][Tf2N] and leads to reduced diffusivities of cations and anions, but little change in the dynamics of Li+. More importantly, the calculations predict that the Li+ ion conductivity of doped [bmpyr][pyl] is comparable to that observed in organic liquid electrolytes and is about an order of magnitude higher than that of doped [bmim][Tf2N]. Such Li+ conductivity improvement suggests that this and related ILs may be promising candidates for use as electrolytes in lithium ion batteries and capacitors.

  5. Heavily boron-doped Si layers grown below 700 C by molecular beam epitaxy using a HBO2 source

    NASA Technical Reports Server (NTRS)

    Lin, T. L.; Fathauer, R. W.; Grunthaner, P. J.

    1989-01-01

    Boron doping in Si layers grown by molecular beam epitaxy (MBE) at 500-700 C using an HBO2 source has been studied. The maximum boron concentration without detectable oxygen incorporation for a given substrate temperature and Si growth rate has been determined using secondary-ion mass spectrometry analysis. Boron present in the Si MBE layers grown at 550-700 C was found to be electrically active, independent of the amount of oxygen incorporation. By reducing the Si growth rate, highly boron-doped layers have been grown at 600 C without detectable oxygen incorporation.

  6. Length dependence of carbon-doped BN nanowires: A-D Rectification and a route to potential molecular devices

    NASA Astrophysics Data System (ADS)

    Qiu, M.; Liew, K. M.

    2013-02-01

    Based on the first-principles approach, electronic transport properties of different lengths of carbon-doped boron-nitrogen nanowires, capped with two thiols as end groups connected to Au electrodes surfaces, are investigated. The results show that rectifying performance and negative differential resistance (NDR) behaviors can be enhanced obviously by increasing the length. Analysis of Mülliken population, transmission spectra, evolutions of frontier orbitals and molecular projected self-consistent Hamiltonian of molecular orbital indicate that electronic transmission strength, charge transfer and distributions of molecular states change are the intrinsic origin of these rectifying performances and NDR behaviors.

  7. Major Ampullate Spider Silk with Indistinguishable Spidroin Dope Conformations Leads to Different Fiber Molecular Structures.

    PubMed

    Dionne, Justine; Lefèvre, Thierry; Auger, Michèle

    2016-01-01

    To plentifully benefit from its properties (mechanical, optical, biological) and its potential to manufacture green materials, the structure of spider silk has to be known accurately. To this aim, the major ampullate (MA) silk of Araneus diadematus (AD) and Nephila clavipes (NC) has been compared quantitatively in the liquid and fiber states using Raman spectromicroscopy. The data show that the spidroin conformations of the two dopes are indistinguishable despite their specific amino acid composition. This result suggests that GlyGlyX and GlyProGlyXX amino acid motifs (X = Leu, Glu, Tyr, Ser, etc.) are conformationally equivalent due to the chain flexibility in the aqueous environment. Species-related sequence specificity is expressed more extensively in the fiber: the β-sheet content is lower and width of the orientation distribution of the carbonyl groups is broader for AD (29% and 58°, respectively) as compared to NC (37% and 51°, respectively). β-Sheet content values are close to the proportion of polyalanine segments, suggesting that β-sheet formation is mainly dictated by the spidroin sequence. The extent of molecular alignment seems to be related to the presence of proline (Pro) that may decrease conformational flexibility and inhibit chain extension and alignment upon drawing. It appears that besides the presence of Pro, secondary structure and molecular orientation contribute to the different mechanical properties of MA threads. PMID:27548146

  8. Major Ampullate Spider Silk with Indistinguishable Spidroin Dope Conformations Leads to Different Fiber Molecular Structures

    PubMed Central

    Dionne, Justine; Lefèvre, Thierry; Auger, Michèle

    2016-01-01

    To plentifully benefit from its properties (mechanical, optical, biological) and its potential to manufacture green materials, the structure of spider silk has to be known accurately. To this aim, the major ampullate (MA) silk of Araneus diadematus (AD) and Nephila clavipes (NC) has been compared quantitatively in the liquid and fiber states using Raman spectromicroscopy. The data show that the spidroin conformations of the two dopes are indistinguishable despite their specific amino acid composition. This result suggests that GlyGlyX and GlyProGlyXX amino acid motifs (X = Leu, Glu, Tyr, Ser, etc.) are conformationally equivalent due to the chain flexibility in the aqueous environment. Species-related sequence specificity is expressed more extensively in the fiber: the β-sheet content is lower and width of the orientation distribution of the carbonyl groups is broader for AD (29% and 58°, respectively) as compared to NC (37% and 51°, respectively). β-Sheet content values are close to the proportion of polyalanine segments, suggesting that β-sheet formation is mainly dictated by the spidroin sequence. The extent of molecular alignment seems to be related to the presence of proline (Pro) that may decrease conformational flexibility and inhibit chain extension and alignment upon drawing. It appears that besides the presence of Pro, secondary structure and molecular orientation contribute to the different mechanical properties of MA threads. PMID:27548146

  9. Graphene coated with controllable N-doped carbon layer by molecular layer deposition as electrode materials for supercapacitors

    NASA Astrophysics Data System (ADS)

    Chen, Yao; Gao, Zhe; Zhang, Bin; Zhao, Shichao; Qin, Yong

    2016-05-01

    In this work, graphene is coated with nitrogen-doped carbon layer, which is produced by a carbonization process of aromatic polyimide (PI) films deposited on the surfaces of graphene by molecular layer deposition (MLD). The utilization of MLD not only allows uniform coating of PI layers on the surfaces of pristine graphene without any surface treatment, but also enables homogenous dispersion of doped nitrogen atoms in the carbonized products. The as-prepared N-doped carbon layer coated graphene (NC-G) exhibited remarkable capacitance performance as electrode materials for supercapacitor, showing a high specific capacitance of 290.2 F g-1 at current density of 1 A g-1 in 6 M KOH aqueous electrolyte, meanwhile maintaining good rate performance and stable cycle capability. The NC-G synthesized by this way represents an alternative promising candidate as electrode material for supercapacitors.

  10. Localized-state distributions in molecularly doped polymers determined from time-of-flight transient photocurrent

    NASA Astrophysics Data System (ADS)

    Nagase, Takashi; Naito, Hiroyoshi

    2000-07-01

    Localized-state distributions have been studied in a molecularly doped polymer (MDP) system of a polymer binder (polycarbonate) doped with charge-transporting [N, N'-diphenyl-N, N'-bis(3-methylphenyl)(1,1'-biphenyl)-4,4'-diamine (TPD)] and trap-forming molecules [1-phenyl-3-(p-diethylaminostyryl)-5-(p-diethylaminophenyl)pyrazoline (PRA)] simultaneously by means of the conventional time-of-flight (TOF) transient photocurrent measurements. The existence of a transport energy in the MDP system is experimentally shown by comparing Gaussian distributions of localized states deduced by the Gaussian disorder model, due to Bässler and co-workers [H. Bässler, Phys. Status Solidi B 175, 15 (1993)], with localized-state distributions determined from the analysis of the TOF transient photocurrent data, based on the trap-controlled band transport [H. Naito, J. Ding, and M. Okuda, Appl. Phys. Lett. 64, 1830 (1994)]. The transport energy is found to be located at the center of the Gaussian distribution due to the host TPD molecules. It is also found that at 0.1 mol % PRA addition, the Gaussian distribution of localized states due to TPD molecules is broadened through the random electrostatic potential generated by dipoles of PRA, and at 1 mol % PRA addition, the localized-state structure due to PRA molecules, as well as the further broadening of the Gaussian distribution, are observed. The energy level of the structure is determined to be 0.54 eV above the transport energy, which is almost equal to the difference in the ionization potential between PRA and TPD.

  11. Molecular materials for organic photovoltaics: small is beautiful.

    PubMed

    Roncali, Jean; Leriche, Philippe; Blanchard, Philippe

    2014-06-18

    An overview of some recent developments of the chemistry of molecular donor materials for organic photovoltaics (OPV) is presented. Although molecular materials have been used for the fabrication of OPV cells from the very beginning of the field, the design of molecular donors specifically designed for OPV is a relatively recent research area. In the past few years, molecular donors have been used in both vacuum-deposited and solution-processed OPV cells and both fields have witnessed impressive progress with power conversion efficiencies crossing the symbolic limit of 10 %. However, this progress has been achieved at the price of an increasing complexity of the chemistry of active materials and of the technology of device fabrication. This evolution probably inherent to the progress of research is difficult to reconcile with the necessity for OPV to demonstrate a decisive economic advantage over existing silicon technology. In this short review various classes of molecular donors are discussed with the aim of defining possible basic molecular structures that can combine structural simplicity, low molecular weight, synthetic accessibility, scalability and that can represent possible starting points for the development of simple and cost-effective OPV materials. PMID:24687246

  12. Photoluminescence study on heavily donor and acceptor impurity doped GaAs layers grown by molecular-beam epitaxy

    SciTech Connect

    Islam, A. Z. M. Touhidul; Jung, D. W.; Noh, J. P.; Otsuka, N.

    2009-05-01

    Gallium arsenide layers doped with high concentrations of Be and Si by molecular-beam epitaxy are studied by photoluminescence (PL) spectroscopy. PL peaks from doped layers are observed at energies significantly lower than the band-gap of GaAs. The growth and doping conditions suggest that the origin of these peaks is different from that of low energy PL peaks, which were observed in earlier studies and attributed to impurity-vacancy complexes. The dependence of the peak energy on the temperature and the annealing is found to differ from that of the peaks attributed to impurity-vacancy complexes. On the basis of these observations, it is suggested that the low energy peaks are attributed to short range ordered arrangements of impurity ions. This possibility is examined by calculations of the PL spectra with models of pairs of acceptor and donor delta-doped layers and PL experiments of a superlattice of pairs of Be and Si delta-doped layers.

  13. Molecular-beam epitaxy growth and in situ arsenic doping of p-on-n HgCdTe heterojunctions

    NASA Astrophysics Data System (ADS)

    Arias, Jose; Zandian, M.; Pasko, J. G.; Shin, S. H.; Bubulac, L. O.; DeWames, R. E.; Tennant, W. E.

    1991-02-01

    In this paper we present, results on the growth of in situ doped p-on-n heterojunctions on HgCdTe epilayers grown on (211)B GaAs substrates by molecular-beam epitaxy (MBE). Long wavelength infrared (LWIR) photodiodes made with these grown junctions are of high performance. The n-type MBE HgCdTe/GaAs alloy epilayer in these structures was grown at Ts=185 °C and it was doped with indium (high 1014 cm-3 range) atoms. This epilayer was directly followed by the growth, at Ts=165 °C, of an arsenic-doped (1017-1018 cm-3 ) HgTe/CdTe superlattice structure which was necessary to incorporate the arsenic atoms as acceptors. After the structure was grown, a Hg annealing step was needed to interdiffuse the superlattice and obtain the arsenic-doped p-type HgCdTe layer above the indium-doped layer. LWIR mesa diodes made with this material have 77 K R0A values of 5×103, 81, 8.5, and 1.1 Ω cm2 for cutoff wavelengths of 8.0, 10.2, 10.8, and 13.5 μm, respectively; the 77 K quantum efficiency values for these diodes were greater than 55%. These recent results represent a significant step toward the demonstration of MBE as a viable growth technique for the in situ fabrication of large area LWIR focal plane arrays.

  14. Analysis of the time-of-flight transients in molecularly doped polymers using the Gaussian disorder model

    NASA Astrophysics Data System (ADS)

    Tyutnev, Andrey P.; Ikhsanov, Renat Sh; Saenko, Vladimir S.; Pozhidaev, Evgenii D.

    2011-08-01

    Using published data for four molecularly doped polymers, which exhibit flat plateaus on the time-of-flight transients, we compared theoretical curves with experimental ones. The numerical calculations as well as parameter values were based on the Gaussian disorder model. In no case were flat plateaus predicted to appear. According to theory carrier transit should proceed in the non-equilibrium regime. We saw close agreement for the transit times in weakly polar polymers even at high fields but only at elevated temperatures, while in highly polar polymers similar agreement occurred only at low fields. In addition, the Gaussian disorder model does not account for the current shape universality (regarding field variation) frequently observed experimentally in polar molecularly doped polymers.

  15. Hybrid Modulation-Doping of Solution-Processed Ultrathin Layers of ZnO Using Molecular Dopants.

    PubMed

    Schießl, Stefan P; Faber, Hendrik; Lin, Yen-Hung; Rossbauer, Stephan; Wang, Qingxiao; Zhao, Kui; Amassian, Aram; Zaumseil, Jana; Anthopoulos, Thomas D

    2016-05-01

    An alternative doping approach that exploits the use of organic donor/acceptor molecules for the effective tuning of the free electron concentration in quasi-2D ZnO transistor channel layers is reported. The method relies on the deposition of molecular dopants/formulations directly onto the ultrathin ZnO channels. Through careful choice of materials combinations, electron transfer from the dopant molecule to ZnO and vice versa is demonstrated. PMID:26437002

  16. Non-dispersive carrier transport in molecularly doped polymers and the convection-diffusion equation

    NASA Astrophysics Data System (ADS)

    Tyutnev, A. P.; Parris, P. E.; Saenko, V. S.

    2015-08-01

    We reinvestigate the applicability of the concept of trap-free carrier transport in molecularly doped polymers and the possibility of realistically describing time-of-flight (TOF) current transients in these materials using the classical convection-diffusion equation (CDE). The problem is treated as rigorously as possible using boundary conditions appropriate to conventional time of flight experiments. Two types of pulsed carrier generation are considered. In addition to the traditional case of surface excitation, we also consider the case where carrier generation is spatially uniform. In our analysis, the front electrode is treated as a reflecting boundary, while the counter electrode is assumed to act either as a neutral contact (not disturbing the current flow) or as an absorbing boundary at which the carrier concentration vanishes. As expected, at low fields transient currents exhibit unusual behavior, as diffusion currents overwhelm drift currents to such an extent that it becomes impossible to determine transit times (and hence, carrier mobilities). At high fields, computed transients are more like those typically observed, with well-defined plateaus and sharp transit times. Careful analysis, however, reveals that the non-dispersive picture, and predictions of the CDE contradict both experiment and existing disorder-based theories in important ways, and that the CDE should be applied rather cautiously, and even then only for engineering purposes.

  17. A solution-doped small molecule hole transport layer for efficient ITO-free organic solar cells (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Bormann, Ludwig; Selzer, Franz; Leo, Karl; Mueller-Meskamp, Lars

    2015-10-01

    Indium-tin-oxide-free (ITO-free) organic solar cells are an important, emerging research field because ITO transparent electrodes are a bottleneck for cheap large area devices on flexible substrates. Among highly conductive PEDOT:PSS and metal grids, percolation networks made of silver nanowires (AgNW) with a diameter in the nanoscale show a huge potential due to easy processing (e.g. spray coating), high aspect ratios and excellent electrical and optical properties like 15 Ohm/sq with a transmission of 83.5 % including the substrate. However, the inherent surface roughness of the AgNW film impedes the implementation as bottom electrode in organic devices, especially fully vacuum deposited ones, where often shunts are obtained. Here, we report about the solution processing of a small molecule hole transport layer (s-HTL) comprising N,N'-((Diphenyl-N,N'-bis)9,9,-dimethyl-fluoren-2-yl)-benzidine (BF-DPB, host material) and the proprietary NDP9 (p-dopant) deposited from tetrahydrofuran (THF) as non-halogenated, "green" solvent. We show, that the doping process already takes place in solution and that conductivities, achieved with this process at high doping efficiencies (4 * 10^-4 S/cm at 10 wt% doping concentration), are comparable to thermal co-evaporation of BF-DPB:NDP9 under high vacuum, which is the proven deposition method for doped small molecule films. Applying this s-HTL to AgNW films leads to well smoothened electrodes, ready for application in organic devices. Vacuum-deposited organic p-i-n solar cells with DCV2-5T-Me(3:3):C60 as active layer show a power conversion efficiency of 4.4% and 3.7% on AgNW electrode with 35nm and 90 nm wire diameter, compared to 4.1% on ITO with the s-HTL.

  18. Small molecule recognition of mephedrone using an anthracene molecular clip.

    PubMed

    Kellett, Kathryn; Broome, J Hugh; Zloh, Mire; Kirton, Stewart B; Fergus, Suzanne; Gerhard, Ute; Stair, Jacqueline L; Wallace, Karl J

    2016-06-14

    An anthracene molecular probe has been synthesised and shown to target mephedrone, a stimulant drug from the cathinone class of new psychoactive substances (NPS). A protocol has been developed to detect mephedrone via the probe using NMR spectroscopy in a simulated street sample containing two of the most common cutting agents, benzocaine and caffeine. PMID:27198990

  19. Low defect densities in molecular beam epitaxial GaAs achieved by isoelectronic In doping

    NASA Technical Reports Server (NTRS)

    Bhattacharya, P. K.; Dhar, S.; Berger, P.; Juang, F.-Y.

    1986-01-01

    A study has been made of the effects of adding small amounts of In (0.2-1.2 pct) to GaAs grown by molecular beam epitaxy. The density of four electron traps decreases in concentration by an order of magnitude, and the peak intensities of prominent emissions in the excitonic spectra are reduced with increase in In content. Based on the higher surface migration rate of In, compared to Ga, at the growth temperatures it is apparent that the traps and the excitonic transitions are related to point defects. This agrees with earlier observations by Briones and Collins (1982) and Skromme et al. (1985).

  20. Non-equilibrium Approach to Doping of Wide Bandgap materials by Molecular Beam Epitaxy. Final Report

    SciTech Connect

    Tamargo, M. C.; Neumark, G. F.

    2004-04-19

    It is well known that it has been difficult to obtain good bipolar doping in a wide bandgap semiconductors. Developed a new doping technique, involving use of a standard dopant, together with a ''co-dopant'' used to facilitate the introduction of the dopant, and have vastly alleviated this problem.

  1. Organic solution-processible electroluminescent molecular glasses for non-doped standard red OLEDs with electrically stable chromaticity

    SciTech Connect

    Bi, Xiaoman; Zuo, Weiwei; Liu, Yingliang Zhang, Zhenru; Zeng, Cen; Xu, Shengang; Cao, Shaokui

    2015-10-15

    Highlights: • The D–A–D electroluminescent molecular glasses are synthesized. • Non-doped red electroluminescent film is fabricated by spin-coating. • Red OLED shows stable wavelength, luminous efficiency and chromaticity. • CIE1931 coordinate is in accord with standard red light in PAL system. - Abstract: Organic light-emitting molecular glasses (OEMGs) are synthesized through the introduction of nonplanar donor and branched aliphatic chain into electroluminescent emitters. The target OEMGs are characterized by {sup 1}H NMR, {sup 13}C NMR, IR, UV–vis and fluorescent spectra as well as elemental analysis, TG and DSC. The results indicated that the optical, electrochemical and electroluminescent properties of OEMGs are adjusted successfully by the replacement of electron-donating group. The non-doped OLED device with a standard red electroluminescent emission is achieved by spin-coating the THF solution of OEMG with a triphenylamine moiety. This non-doped red OLED device takes on an electrically stable electroluminescent performance, including the stable maximum electroluminescent wavelength of 640 nm, the stable luminous efficiency of 2.4 cd/A and the stable CIE1931 coordinate of (x, y) = (0.64, 0.35), which is basically in accord with the CIE1931 coordinate (x, y) = (0.64, 0.33) of standard red light in PAL system.

  2. Charge Transfer-Induced Molecular Hole Doping into Thin Film of Metal-Organic Frameworks.

    PubMed

    Lee, Deok Yeon; Kim, Eun-Kyung; Shrestha, Nabeen K; Boukhvalov, Danil W; Lee, Joong Kee; Han, Sung-Hwan

    2015-08-26

    Despite the highly porous nature with significantly large surface area, metal-organic frameworks (MOFs) can be hardly used in electronic and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study of MOF thin films that require electron transport or conductivity in combination with the everlasting porosity is highly desirable. In the present work, thin films of Co3(NDC)3DMF4 MOFs with improved electronic conductivity are synthesized using layer-by-layer and doctor blade coating techniques followed by iodine doping. The as-prepared and doped films are characterized using FE-SEM, EDX, UV/visible spectroscopy, XPS, current-voltage measurement, photoluminescence spectroscopy, cyclic voltammetry, and incident photon to current efficiency measurements. In addition, the electronic and semiconductor properties of the MOF films are characterized using Hall Effect measurement, which reveals that, in contrast to the insulator behavior of the as-prepared MOFs, the iodine doped MOFs behave as a p-type semiconductor. This is caused by charge transfer-induced hole doping into the frameworks. The observed charge transfer-induced hole doping phenomenon is also confirmed by calculating the densities of states of the as-prepared and iodine doped MOFs based on density functional theory. Photoluminescence spectroscopy demonstrates an efficient interfacial charge transfer between TiO2 and iodine doped MOFs, which can be applied to harvest solar radiations. PMID:26226050

  3. Elemental boron-doped p(+)-SiGe layers grown by molecular beam epitaxy for infrared detector applications

    NASA Technical Reports Server (NTRS)

    Lin, T. L.; George, T.; Jones, E. W.; Ksendzov, A.; Huberman, M. L.

    1992-01-01

    SiGe/Si heterojunction internal photoemission (HIP) detectors have been fabricated utilizing molecular beam epitaxy of p(+)-SiGe layers on p(-)-Si substrates. Elemental boron from a high-temperature effusion cell was used as the dopant source during MBE growth, and high doping concentrations have been achieved. Strong infrared absorption, mainly by free-carrier absorption, was observed for the degenerately doped SiGe layers. The use of elemental boron as the dopant source allows a low MBE growth temperature, resulting in improved crystalline quality and smooth surface morphology of the Si(0.7)Ge(0.3) layers. Nearly ideal thermionic emission dark current characteristics have been obtained. Photoresponse of the HIP detectors in the long-wavelength infrared regime has been demonstrated.

  4. p-type ZnO films with solid-source phosphorus doping by molecular-beam epitaxy

    SciTech Connect

    Xiu, F.X.; Yang, Z.; Mandalapu, L.J.; Liu, J.L.; Beyermann, W. P.

    2006-01-30

    Phosphorus-doped p-type ZnO films were grown on r-plane sapphire substrates using molecular-beam epitaxy with a solid-source GaP effusion cell. X-ray diffraction spectra and reflection high-energy electron diffraction patterns indicate that high-quality single crystalline (1120) ZnO films were obtained. Hall and resistivity measurements show that the phosphorus-doped ZnO films have high hole concentrations and low resistivities at room temperature. Photoluminescence (PL) measurements at 8 K reveal a dominant acceptor-bound exciton emission with an energy of 3.317 eV. The acceptor energy level of the phosphorus dopant is estimated to be 0.18 eV above the valence band from PL spectra, which is also consistent with the temperature dependence of PL measurements.

  5. Nanoclusters of CaSe in calcium-doped Bi2Se3 grown by molecular-beam epitaxy.

    PubMed

    Shang, Panju; Guo, Xin; Zhao, Bao; Dai, Xianqi; Bin, Li; Jia, Jinfeng; Li, Quan; Xie, Maohai

    2016-02-26

    In calcium (Ca) doped Bi2Se3 films grown by molecular beam epitaxy, nanoclusters of CaSe are revealed by high-angle annular dark field imaging and energy dispersive x-ray spectroscopy analysis using a scanning transmission electron microscope. As the interface between the ordinary insulator CaSe and topological insulator, Bi2Se3, can host topological nontrivial interface state, this represents an interesting material system for further studies. We show by first principles total energy calculations that aggregation of Ca atoms in Bi2Se3 is driven by energy minimization and a preferential intercalation of Ca in the van der Waals gap between quintuple layers of Bi2Se3 induces reordering of atomic stacking and causes an increasing amount of stacking faults in film. The above findings also provide an explanation of less-than-expected electrical carrier (hole) concentrations in Ca-doped samples. PMID:26808586

  6. Nanoclusters of CaSe in calcium-doped Bi2Se3 grown by molecular-beam epitaxy

    NASA Astrophysics Data System (ADS)

    Shang, Panju; Guo, Xin; Zhao, Bao; Dai, Xianqi; Bin, Li; Jia, Jinfeng; Li, Quan; Xie, Maohai

    2016-02-01

    In calcium (Ca) doped Bi2Se3 films grown by molecular beam epitaxy, nanoclusters of CaSe are revealed by high-angle annular dark field imaging and energy dispersive x-ray spectroscopy analysis using a scanning transmission electron microscope. As the interface between the ordinary insulator CaSe and topological insulator, Bi2Se3, can host topological nontrivial interface state, this represents an interesting material system for further studies. We show by first principles total energy calculations that aggregation of Ca atoms in Bi2Se3 is driven by energy minimization and a preferential intercalation of Ca in the van der Waals gap between quintuple layers of Bi2Se3 induces reordering of atomic stacking and causes an increasing amount of stacking faults in film. The above findings also provide an explanation of less-than-expected electrical carrier (hole) concentrations in Ca-doped samples.

  7. Molecular beam epitaxial growth of intermediate-band materials based on GaAs:N δ-doped superlattices

    NASA Astrophysics Data System (ADS)

    Suzuki, Tomoya; Osada, Kazuki; Yagi, Shuhei; Naitoh, Shunya; Shoji, Yasushi; Hijikata, Yasuto; Okada, Yoshitaka; Yaguchi, Hiroyuki

    2015-08-01

    We fabricated GaAs:N δ-doped superlattices (SLs) by molecular beam epitaxy and investigated their potential as an intermediate-band photoabsorber in high-efficiency solar cells. The N area concentration in a N δ-doped layer was well controlled by adjusting the fabrication conditions, and the SLs with the average N composition of up to 1.5% were obtained. The SL minibands related to the N-induced E+ and E- conduction subbands were formed with well-separated bottom energies of up to 0.4 eV, indicating the suitability of this material system for use in intermediate-band solar cells. A two-step photoabsorption process in a solar cell with the SL absorber was successfully demonstrated through external quantum efficiency measurements under additional infrared illumination at room temperature.

  8. Realization of Cu-Doped p-Type ZnO Thin Films by Molecular Beam Epitaxy.

    PubMed

    Suja, Mohammad; Bashar, Sunayna B; Morshed, Muhammad M; Liu, Jianlin

    2015-04-29

    Cu-doped p-type ZnO films are grown on c-sapphire substrates by plasma-assisted molecular beam epitaxy. Photoluminescence (PL) experiments reveal a shallow acceptor state at 0.15 eV above the valence band edge. Hall effect results indicate that a growth condition window is found for the formation of p-type ZnO thin films, and the best conductivity is achieved with a high hole concentration of 1.54 × 10(18) cm(-3), a low resistivity of 0.6 Ω cm, and a moderate mobility of 6.65 cm(2) V(-1) s(-1) at room temperature. Metal oxide semiconductor capacitor devices have been fabricated on the Cu-doped ZnO films, and the characteristics of capacitance-voltage measurements demonstrate that the Cu-doped ZnO thin films under proper growth conditions are p-type. Seebeck measurements on these Cu-doped ZnO samples lead to positive Seebeck coefficients and further confirm the p-type conductivity. Other measurements such as X-ray diffraction, X-ray photoelectron, Raman, and absorption spectroscopies are also performed to elucidate the structural and optical characteristics of the Cu-doped p-type ZnO films. The p-type conductivity is explained to originate from Cu substitution of Zn with a valency of +1 state. However, all p-type samples are converted to n-type over time, which is mostly due to the carrier compensation from extrinsic defects of ZnO. PMID:25835032

  9. High Conductivity in Molecularly p-Doped Diketopyrrolopyrrole-Based Polymer: The Impact of a High Dopant Strength and Good Structural Order.

    PubMed

    Karpov, Yevhen; Erdmann, Tim; Raguzin, Ivan; Al-Hussein, Mahmoud; Binner, Marcus; Lappan, Uwe; Stamm, Manfred; Gerasimov, Kirill L; Beryozkina, Tetyana; Bakulev, Vasiliy; Anokhin, Denis V; Ivanov, Dimitri A; Günther, Florian; Gemming, Sibylle; Seifert, Gotthard; Voit, Brigitte; Di Pietro, Riccardo; Kiriy, Anton

    2016-07-01

    [3]-Radialene-based dopant CN6-CP studied herein, with its reduction potential of +0.8 versus Fc/Fc+ and the lowest unoccupied molecular orbital level of -5.87 eV, is the strongest molecular p-dopant reported in the open literature, so far. The efficient p-doping of the donor-acceptor dithienyl-diketopyrrolopyrrole-based copolymer having the highest unoccupied molecular orbital level of -5.49 eV is achieved. The doped films exhibit electrical conductivities up to 70 S cm(-1) . PMID:27172371

  10. Molecular call and response: the physiology of bacterial small RNAs

    PubMed Central

    Richards, Gregory R.; Vanderpool, Carin K.

    2011-01-01

    The vital role of bacterial small RNAs (sRNAs) in cellular regulation is now well-established. Although many diverse mechanisms by which sRNAs effect changes in gene expression have been thoroughly described, comparatively less is known about their biological roles and effects on cell physiology. Nevertheless, for some sRNAs, insight has been gained into the intricate regulatory interplay that is required to sense external environmental and internal metabolic cues and turn them into physiological outcomes. Here, we review examples of regulation by selected sRNAs, emphasizing signals and regulators required for sRNA expression, sRNA regulatory targets, and the resulting consequences for the cell. We highlight sRNAs involved in regulation of the processes of iron homeostasis (RyhB, PrrF, and FsrA) and carbon metabolism (Spot 42, CyaR, and SgrS). PMID:21843668

  11. Molecular call and response: the physiology of bacterial small RNAs.

    PubMed

    Richards, Gregory R; Vanderpool, Carin K

    2011-10-01

    The vital role of bacterial small RNAs (sRNAs) in cellular regulation is now well-established. Although many diverse mechanisms by which sRNAs bring about changes in gene expression have been thoroughly described, comparatively less is known about their biological roles and effects on cell physiology. Nevertheless, for some sRNAs, insight has been gained into the intricate regulatory interplay that is required to sense external environmental and internal metabolic cues and turn them into physiological outcomes. Here, we review examples of regulation by selected sRNAs, emphasizing signals and regulators required for sRNA expression, sRNA regulatory targets, and the resulting consequences for the cell. We highlight sRNAs involved in regulation of the processes of iron homeostasis (RyhB, PrrF, and FsrA) and carbon metabolism (Spot 42, CyaR, and SgrS). PMID:21843668

  12. Evolution in the charge injection efficiency of evaporated Au contacts on a molecularly doped polymer

    NASA Astrophysics Data System (ADS)

    Ioannidis, Andronique; Facci, John S.; Abkowitz, Martin A.

    1998-08-01

    Injection efficiency from evaporated Au contacts on a molecularly doped polymer (MDP) system has been previously observed to evolve from blocking to ohmic over time. In the present article this contact forming phenomenon is analyzed in detail. The initially blocking nature of the Au contact is in contrast with that expected from the relative workfunctions of Au and of the polymer which suggest Au should inject holes efficiently. It is also in apparent contrast to a differently prepared interface of the same materials. The phenomenon is not unique to this interface, having been confirmed also for evaporated Ag and mechanically made liquid Hg contacts on the same MDP. The MDP is a disordered solid state solution of electroactive triarylamine hole transporting TPD molecules in a polycarbonate matrix. The trap-free hole-transport MDP provides a model system for the study of metal/polymer interfaces by enabling the use of a recently developed technique that gives a quantitative measure of contact injection efficiency. The technique combines field-dependent steady state injection current measurements at a contact under test with time-of-flight (TOF) mobility measurements made on the same sample. In the present case, MDP films were prepared with two top vapor-deposited contacts, one of Au (test contact) and one of Al (for TOF), and a bottom carbon-loaded polymer electrode which is known to be ohmic for hole injection. The samples were aged at various temperatures below the glass transition of the MDP (85 °C) and the evolution of current versus field and capacitance versus frequency behaviors are followed in detail over time and analyzed. Control measurements ensure that the evolution of the electrical properties is due to the Au/polymer interface behavior and not the bulk. All evaporated Au contacts eventually achieved ohmic injection. The evaporated Au/MDP interface was also investigated by transmission electron microscopy as a function of time and showed no evidence of

  13. High-mobility Sb-doped p-type ZnO by molecular-beam epitaxy

    SciTech Connect

    Xiu, F.X.; Yang, Z.; Mandalapu, L.J.; Zhao, D.T.; Liu, J.L.; Beyermann, W.P.

    2005-10-10

    Reproducible Sb-doped p-type ZnO films were grown on n-Si (100) by electron-cyclotron-resonance-assisted molecular-beam epitaxy. The existence of Sb in ZnO:Sb films was confirmed by low-temperature photoluminescence measurements. An acceptor-bound exciton (A deg. X) emission was observed at 3.358 eV at 8 K. The acceptor energy level of the Sb dopant is estimated to be 0.2 eV above the valence band. Temperature-dependent Hall measurements were performed on Sb-doped ZnO films. At room temperature, one Sb-doped ZnO sample exhibited a low resistivity of 0.2 {omega} cm, high hole concentration of 1.7x10{sup 18} cm{sup -3} and high mobility of 20.0 cm{sup 2}/V s. This study suggests that Sb is an excellent dopant for reliable and reproducible p-type ZnO fabrication.

  14. Effects of Dopant Concentration on the Mobilities of Molecularly Doped Polymers

    NASA Astrophysics Data System (ADS)

    Gruenbaum, W. T.; Lin, L.-B.; Magin, E. H.; Borsenberger, P. M.

    1997-12-01

    Hole mobilities have been measured for poly(styrene) (PS) doped with triphenylmethane (TPM) and triarylamine (TAA) derivatives with the same dipole moment. The results are described by a formalism based on disorder. According to the formalism, charge transport occurs by hopping through a manifold of localized states that are distributed in energy. The key parameter of the formalism is the width of the hopping site energies. For TPM doped PS, the widths decrease with increasing dilution while for TAA doped PS, the widths increase with dilution. The widths are described by a model based on dipolar disorder. The model is based on the assumption that the total width is comprised of a dipolar component and a van der Waals component. The selection of dopant molecules with the same dipole moment provides a method by which the van der Waals component can be determined from an analysis of the total widths of both. For TPM doped PS, the van der Waals component is constant while for TAA doped PS the van der Waals component increases with increasing dilution. The difference is described by a charge delocalization argument.

  15. Ionic conductivity in Gd-doped CeO2: Ab initio color-diffusion nonequilibrium molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Nilsson, Johan O.; Vekilova, Olga Yu.; Hellman, Olle; Klarbring, Johan; Simak, Sergei I.; Skorodumova, Natalia V.

    2016-01-01

    A first-principles nonequilibrium molecular dynamics (NEMD) study employing the color-diffusion algorithm has been conducted to obtain the bulk ionic conductivity and the diffusion constant of gadolinium-doped cerium oxide (GDC) in the 850-1150 K temperature range. Being a slow process, ionic diffusion in solids usually requires simulation times that are prohibitively long for ab initio equilibrium molecular dynamics. The use of the color-diffusion algorithm allowed us to substantially speed up the oxygen-ion diffusion. The key parameters of the method, such as field direction and strength as well as color-charge distribution, have been investigated and their optimized values for the considered system have been determined. The calculated ionic conductivity and diffusion constants are in good agreement with available experimental data.

  16. Electron beam evaporated carbon doping of InGaAs layers grown by gas source molecular beam epitaxy

    SciTech Connect

    Salokatve, A.; Toivonen, M.; Asonen, H.; Pessa, M.; Likonen, J.

    1996-12-31

    The authors have studied carbon doping of GaInAs grown by gas-source molecular beam epitaxy. Graphite was used as a source material for carbon evaporation. GaInAs was studied due to its importance as a base layer in InP-based heterojunction bipolar transistors. They show that useful p-type acceptor concentrations can be achieved by evaporation from graphite source for GaInAs grown by gas-source molecular beam epitaxy. Secondary ion mass spectroscopy and Van der Pauw Hall measurements were used to characterize the carbon and net acceptor concentrations of their GaInAs layers. The effect of rapid thermal annealing on acceptor concentrations and Hall mobilities was also studied.

  17. Detecting CO, NO and NO2 gases by Boron-doped graphene nanoribbon molecular devices

    NASA Astrophysics Data System (ADS)

    Xie, Zhen; Zuo, Xi; Zhang, Guang-Ping; Li, Zong-Liang; Wang, Chuan-Kui

    2016-07-01

    Combining nonequilibrium Green's function method and density functional theory, an azulene-like dipole molecule sandwiched between two graphene nanoribbon (GNR) electrodes are explored to gas sensors. Both the pristine zigzag edged GNR and Boron-doped armchair-edged GNR are considered in this study. It shows that certain specific toxic molecules CO, NO and NO2 would adsorb on the doped Boron atoms of the GNR, resulting in a dramatic change in the current-voltage profile. Changes in the subbands of electrodes, induced by gas adsorption, are responsible for the variation of current. The devices are thus demonstrated to be sensitive nanosensors for these toxic gases.

  18. Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution.

    PubMed

    Guan, Lin; Wang, Wenliang; Shao, Rong; Liu, Fengyi; Yin, Shiwei

    2015-05-01

    The nitrogen doping and phenyl substitution effects on the geometries, molecular stacking character, electronic, and charge transport properties of tetrabenzoheptacene (TTBH) have been investigated by means of density functional theory (DFT) calculation and incoherent charge hopping model. Our results indicate that the nitrogen doping (TTH) at the 6,8,15,17 positions improves its stability in air and the ability of electron injection and in the meantime slightly changes the molecular stacking due to the C-H···N interaction. For both TTBH and TTH, large hole transport mobility (μh) and electron transport mobility (μe), which are on the same order of magnitude, are given rise by their dense displaced π-stacking in crystal. Comparatively, the phenyl substitution (Ph-TTBH) at the 6,8,15,17 positions adopts a non-planar conformation, adverse to close packing and therefore leads to smaller electron/hole transport mobility (μ) than those of TTBH and TTH. The calculations suggest TTBH and TTH are promising candidates for excellent ambipolar OFET materials. PMID:25910880

  19. Permeability of the small intestine to substances of different molecular weight

    PubMed Central

    Loehry, C. A.; Axon, A. T. R.; Hilton, P. J.; Hider, R. C.; Creamer, B.

    1970-01-01

    The permeability of the rabbit small intestine has been studied by measuring the plasma clearances of water-soluble molecules over the molecular weight range 60-33,000. An inverse relationship has been demonstrated between permeability and molecular weight. The significance of these findings in relation to current concepts of the `pore hypotheses' is discussed, and the possible physiological and pathological implications are considered. PMID:5430371

  20. Real-time quantitative nicking endonuclease-mediated isothermal amplification with small molecular beacons.

    PubMed

    Xu, Wentao; Wang, Chenguang; Zhu, Pengyu; Guo, Tianxiao; Xu, Yuancong; Huang, Kunlun; Luo, Yunbo

    2016-04-21

    Techniques of isothermal amplification have recently made great strides, and have generated significant interest in the field of point-of-care detection. Nicking endonuclease-mediated isothermal amplification (NEMA) is an example of simple isothermal technology. In this paper, a real-time quantitative nicking endonuclease-mediated isothermal amplification with small molecular beacons (SMB-NEMA) of improved specificity and sensitivity is described. First, we optimized the prohibition of de novo synthesis by choosing Nt·BstNBI endonuclease. Second, the whole genome was successfully amplified with Nt·BstNBI (6 U), betaine (1 M) and trehalose (60 mM) for the first time. Third, we achieved 10 pg sensitivity for the first time after adding a small molecular beacon that spontaneously undergoes a conformational change when hybridizing to target, and the practical test validated the assay's application. The small molecular beacon has a similar melting temperature to the reaction temperature, but is approximately 10 bp shorter than the length of a traditional molecular beacon. A new threshold regulation was also established for isothermal conditions. Finally, we established a thermodynamic model for designing small molecular beacons. This multistate model is more correct than the traditional algorithm. This theoretical and practical basis will help us to monitor SMB-NEMA in a quantitative way. In summary, our SMB-NEMA method allows the simple, specific and sensitive assessment of isothermal DNA quantification. PMID:27027375

  1. Scanning tunneling spectroscopy of small Ce-doped endohedral fullerenes on HOPG

    NASA Astrophysics Data System (ADS)

    Klingeler, R.; Breuer, C.; Wirth, I.; Blanchard, A.; Bechthold, P. S.; Neeb, M.; Eberhardt, W.

    2004-03-01

    We report about scanning tunneling spectroscopy (STS) on deposited cerium-doped endohedral fullerenes with ⩽60 carbon atoms, i.e. Ce@C n ( n=36, 44, 50, 60). The clusters have been produced in a laser vaporization source and mass-selected prior to soft-landing onto a highly oriented pyrolytic graphite (HOPG) substrate. The STS spectra of Ce@C 36 and Ce@C 44 reveal a metal-like density of states while the one of Ce@C 50 and Ce@C 60 on HOPG is semiconductor-like. The band gap observed for the two larger fullerenes is interpreted in terms of an on-site Coulomb repulsion within the framework of a Mott-Hubbard picture.

  2. Nitrogen-doped graphene: beyond single substitution and enhanced molecular sensing

    PubMed Central

    Lv, Ruitao; Li, Qing; Botello-Méndez, Andrés R.; Hayashi, Takuya; Wang, Bei; Berkdemir, Ayse; Hao, Qingzhen; Elías, Ana Laura; Cruz-Silva, Rodolfo; Gutiérrez, Humberto R.; Kim, Yoong Ahm; Muramatsu, Hiroyuki; Zhu, Jun; Endo, Morinobu; Terrones, Humberto; Charlier, Jean-Christophe; Pan, Minghu; Terrones, Mauricio

    2012-01-01

    Graphene is a two-dimensional network in which sp2-hybridized carbon atoms are arranged in two different triangular sub-lattices (A and B). By incorporating nitrogen atoms into graphene, its physico-chemical properties could be significantly altered depending on the doping configuration within the sub-lattices. Here, we describe the synthesis of large-area, highly-crystalline monolayer N-doped graphene (NG) sheets via atmospheric-pressure chemical vapor deposition, yielding a unique N-doping site composed of two quasi-adjacent substitutional nitrogen atoms within the same graphene sub-lattice (N2AA). Scanning tunneling microscopy and spectroscopy (STM and STS) of NG revealed the presence of localized states in the conduction band induced by N2AA-doping, which was confirmed by ab initio calculations. Furthermore, we demonstrated for the first time that NG could be used to efficiently probe organic molecules via a highly improved graphene enhanced Raman scattering. PMID:22905317

  3. Influence of Cr doping on the stability and structure of small cobalt oxide clusters

    SciTech Connect

    Tung, Nguyen Thanh; Lievens, Peter; Janssens, Ewald; Tam, Nguyen Minh; Nguyen, Minh Tho

    2014-07-28

    The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co{sub n}O{sub m}{sup +} and Co{sub n−1}CrO{sub m}{sup +} (n = 2, 3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co{sub n}O{sub m}{sup +} clusters (m ⩾ n + 1 for n = 2, 4 and m ⩾ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co{sub n−1}CrO{sub m}{sup +} clusters, except CoCrO{sub 2}{sup +} and CoCrO{sub 3}{sup +}, prefer to decay by eliminating a neutral oxygen molecule. Co{sub 2}O{sub 2}{sup +}, Co{sub 4}O{sub 3}{sup +}, Co{sub 4}O{sub 4}{sup +}, and CoCrO{sub 2}{sup +} are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.

  4. Efficiency enhancement in small molecular organic photovoltaic devices employing dual anode interfacial layers

    NASA Astrophysics Data System (ADS)

    Fleetham, Tyler; O'Brien, Barry; Mudrick, John P.; Xue, Jiangeng; Li, Jian

    2013-10-01

    We demonstrated enhanced efficiency in small molecule organic photovoltaic devices using dual organic interfacial layers of PEDOT:PSS followed by tetracene between the ITO anode and the organic donor material. The use of a small molecular templating layer, such as tetracene, proved to increase the molecular stacking of the subsequent phthalocyanine (Pc) based donor materials. Upon application in planar heterojunction devices of ZnPc and C60, an enhancement of over 80 percent in the donor contribution to the external quantum efficiency was observed attributed to the combination of exciton blocking by the higher band gap tetracene layer and enhanced exciton diffusion and charge transport resulting from the increased crystallinity.

  5. Small molecular weight protein-protein interaction antagonists: an insurmountable challenge?

    PubMed

    Dömling, Alexander

    2008-06-01

    Several years ago small molecular weight protein-protein interaction (PPI) antagonists were considered as the Mount Everest in drug discovery and generally regarded as too difficult to be targeted. However, recent industrial and academic research has produced a great number of new antagonists of diverse PPIs. This review structurally analyses small molecular weight PPI antagonists and their particular targets as well as tools to discover such compounds. Besides general discussions there will be a focus on the PPI p53/mdm2. PMID:18501203

  6. Molecular doping of regioregular poly(3-hexylthiophene) layers by 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane investigated by infrared spectroscopy and electrical measurements

    NASA Astrophysics Data System (ADS)

    Tadaki, Daisuke; Ma, Teng; Zhang, Jinyu; Iino, Shohei; Hirano-Iwata, Ayumi; Kimura, Yasuo; Niwano, Michio

    2015-09-01

    Molecular doping is a charge-transfer process intended to improve the performance of organic electronic devices such as organic transistors. We have investigated molecular doping of regioregular poly(3-hexylthiophene) (P3HT) layers by 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) using infrared absorption spectroscopy in the multiple internal reflection geometry (MIR-IRAS) and conductivity measurements. IRAS data confirm that F4-TCNQ acts as an effective p-type dopant for P3HT; highly doped P3HT displayed an intense, broad absorption band due to polaron (“polaron band”) and a high carrier (hole) density which are indicative of the charge transfer between F4-TCNQ and P3HT. We demonstrate that the charge (hole) transferred from the dopant molecule is distributed along the P3HT polymer chain and spreads over at least 10 thiophene monomer units on the chain. From a comparison of the measured conductivity of F4-TCNQ-doped P3HT layers with the carrier density, we show that the carrier mobility is proportional to the concentration of carriers (holes), which suggests that F4-TCNQ doping induces the conformational change of P3HT polymer chains to enhance the mobility of holes in the films of the doped P3HTs.

  7. Molecular dynamic simulation of EuT -doped sodium borate glasses and their fluorescence spectra

    SciTech Connect

    Hirao, K.; Soga, N.

    1985-10-01

    A molecular dynamic simulation was performed for sodium borate glasses containing a small amount of Eu2O3 to investigate the local structures of cations in glass. A new potential V /SUB B-B/ in the form -A exp (-C(r - 0.239)S) was added to the regular modified Born-Mayer-Huggins-type potentials, /PHI/ /SUB B-B/ , /PHI/ /SUB B-O/ , and /PHI/ /SUB O-O/ , to account for the directional tendency of the borate network structure. With this potential added, both the radial distribution of sodium borate glasses observed by smallangle X-ray diffraction and the change in coordination number of boron with sodium content obtained by NMR agreed well with the simulation. The average coordination number of EuT ions in the simulated glasses varied from 7.5 to 8.6, depending on the composition of the host sodium borate glasses. The inhomogeneous line width of the VD0-XF2 emission peak also changed, depending on the sodium content, with a maximum at 18 mol % Na2O content; this result agrees well with experimental data obtained from laser-induced fluorescence spectra.

  8. Controlled current matching in small molecule organic tandem solar cells using doped spacer layers

    NASA Astrophysics Data System (ADS)

    Schueppel, Rico; Timmreck, Ronny; Allinger, Nikola; Mueller, Toni; Furno, Mauro; Uhrich, Christian; Leo, Karl; Riede, Moritz

    2010-02-01

    Current matching of the subcells is crucial to optimize the performance of tandem solar cells. Due to the thin film optics of organic solar cells, the position of the two subcells relative to the reflecting electrode becomes a very important issue. This is demonstrated for an indium tin oxide (ITO)/pin/pii/Al structure with thin intrinsic absorbing layers consisting of zinc-phthalocyanine and fullerene C60 and a metal-free lossless recombination contact between the subcells. By keeping the thickness of the absorbing layers constant and changing only the thickness of the inner p-doped transparent layer in 16 steps from 0to186nm, the distance of the ITO-sided subcell from the reflecting electrode (Al) is systematically varied. Thus, the p-doped layer works as an optical spacer between both subcells. The influence of its thickness on the thin film optics is shown in optical simulations and confirmed with current-voltage measurements. If both subcells are separated only by the recombination contact, they are positioned in the first interference maximum of the incident light and the currents of the individual subcells nearly matches. By increasing the spacer layer thickness, the ITO-sided subcell is moved to the first interference minimum, limiting the measured short circuit current density jsc of the tandem solar cell to about 1/2 of its initial value without spacer. At a spacer thickness of about 140nm, jsc recovers in the second interference maximum to nearly its original value. Within this series, an almost constant high fill factor of about 59% as well as a constant open circuit voltage of 1.06V is observed, showing that the Ohmic losses in the spacer are negligible. The power conversion efficiency of these devices reaches nearly 4% in the first and approximately 3.6% in the second interference maximum, respectively, in an outdoor test at 1sun. Furthermore, it is shown that for thicker absorber layers, an optimized current density cannot be reached in the first

  9. Molecular assembled self-doped polyaniline interlayer for application in polymer light-emitting diode.

    PubMed

    Yang, Chien-Hsin; Chih, Yi-Kai

    2006-10-01

    Self-doped polyaniline (SPANI) ultrathin films were prepared by using a self-assembly process consisting of a self-doping monomer (o-aminobenzenesulfonic acid, SAN) and aniline (AN). SAN-AN copolymerization and film formation were simultaneously performed in aqueous solution. An immersing self-assembly method was developed to build up a SPANI nanofilm on an ITO glass, providing a hole injection layer in a double-layer electroluminescence (EL) device ITO/SPANI nanofilm//MEH-PV//Ca/Al. This device produces an orange EL as compared with a single-layer EL device of ITO//MEH-PV//Ca/Al. A double-layer device demonstrates that a SPANI film is capable of transporting holes in a polymer light-emitting diode (PLED). PMID:17004799

  10. Dark spatial solitons in bulk azo-dye-doped polymer using photoinduced molecular reorientation

    SciTech Connect

    Bian Shaoping; Kuzyk, Mark G.

    2004-08-16

    We report the generation of dark spatial solitons in bulk Disperse Red 1 doped poly(methyl methacrylate) using photoinduced reorientation of azo-dye molecules. Planar solitions are formed when illuminated with a continuous-wave laser at intensities of the order of hundreds of miliwatts per square centimeter. The width of the soliton saturates to a minimum value at high intensity; and when the width of the initial dark notch is reduced, the equilibrium minimum width is unchanged.

  11. Density of states determination in organic donor-acceptor blend layers enabled by molecular doping

    NASA Astrophysics Data System (ADS)

    Fischer, Janine; Ray, Debdutta; Kleemann, Hans; Pahner, Paul; Schwarze, Martin; Koerner, Christian; Vandewal, Koen; Leo, Karl

    2015-06-01

    Charge carrier transport is a key parameter determining the efficiency of organic solar cells, and is closely related to the density of free and trapped states. For trap characterization, impedance spectroscopy is a suitable, non-invasive method, applicable to complete organic semiconductor devices. In order to contribute to the capacitive signal, the traps must be filled with charge carriers. Typically, trap filling is achieved by illuminating the device or by injecting charge carriers through application of a forward bias voltage. However, in both cases, the exact number of charge carriers in the device is not known and depends strongly on the measurement conditions. Here, hole trap states of the model blend layer ZnPc:C60 are filled by weak p-doping, enabling trap characterization in a blend layer at a controlled hole density. We evaluate impedance spectra at different temperatures in order to determine the density of occupied states (DOOS) directly from the capacitance-frequency spectra by assuming a simple energy diagram. The reconstructed DOOS distribution is analyzed at different doping concentrations and device thicknesses and compared to thermally stimulated current measurements performed on the same devices. In both methods, a pronounced Gaussian peak at about 0.4 eV below the transport level is found as well as deep, exponential tail states, providing a deeper insight into the density of states distribution of this donor-acceptor blend layer. Additionally, the effect of doping-induced trap filling on the solar cell characteristics is studied in these devices.

  12. Challenges in molecular testing in non-small-cell lung cancer patients with advanced disease.

    PubMed

    Hiley, Crispin T; Le Quesne, John; Santis, George; Sharpe, Rowena; de Castro, David Gonzalez; Middleton, Gary; Swanton, Charles

    2016-09-01

    Lung cancer diagnostics have progressed greatly in the previous decade. Development of molecular testing to identify an increasing number of potentially clinically actionable genetic variants, using smaller samples obtained via minimally invasive techniques, is a huge challenge. Tumour heterogeneity and cancer evolution in response to therapy means that repeat biopsies or circulating biomarkers are likely to be increasingly useful to adapt treatment as resistance develops. We highlight some of the current challenges faced in clinical practice for molecular testing of EGFR, ALK, and new biomarkers such as PDL1. Implementation of next generation sequencing platforms for molecular diagnostics in non-small-cell lung cancer is increasingly common, allowing testing of multiple genetic variants from a single sample. The use of next generation sequencing to recruit for molecularly stratified clinical trials is discussed in the context of the UK Stratified Medicine Programme and The UK National Lung Matrix Trial. PMID:27598680

  13. A Novel Mechanism for Small Heat Shock Proteins to Function as Molecular Chaperones

    PubMed Central

    Zhang, Kaiming; Ezemaduka, Anastasia N.; Wang, Zhao; Hu, Hongli; Shi, Xiaodong; Liu, Chuang; Lu, Xinping; Fu, Xinmiao; Chang, Zengyi; Yin, Chang-Cheng

    2015-01-01

    Small heat shock proteins (sHSPs) are molecular chaperones ubiquitously present in all forms of life, but their function mechanisms remain controversial. Here we show by cryo-electron microscopy and single particle 3D reconstruction that, at the low temperatures (4–25°C), CeHSP17 (a sHSP from Caenorhabditis elegans) exists as a 24-subunit spherical oligomer with tetrahedral symmetry. Our studies demonstrate that CeHSP17 forms large sheet-like super-molecular assemblies (SMAs) at the high temperatures (45–60°C), and such SMAs are apparently the form that exhibits chaperone-like activity. Our findings suggest a novel molecular mechanism for sHSPs to function as molecular chaperones. PMID:25744691

  14. Current Concepts on the Molecular Pathology of Non-small Cell Lung Carcinoma

    PubMed Central

    Fujimoto, Junya; Wistuba, Ignacio I.

    2014-01-01

    Recent advances in the understanding of the complex biology of non-small cell lung carcinoma (NSCLC), particularly activation of oncogenes by mutation, translocation and amplification, have provided new treatment targets for this disease, and allowed the identification of subsets of NSCLC tumors, mostly with adenocarcinoma histology, having unique molecular profiles that can predict response to targeted therapy. The identification of a specific genetic and molecular targetable abnormalities using tumor tissue and cytology specimens followed by the administration of a specific inhibitor to the target, are the basis of personalized lung cancer treatment. In this new paradigm, the role of a precise pathology diagnosis of lung cancer and the proper handling of tissue and cytology samples for molecular testing is becoming increasingly important. These changes have posed multiple new challenges for pathologists to adequately integrate routine histopathology analysis and molecular testing into the clinical pathology practice for tumor diagnosis and subsequent selection of the most appropriate therapy. PMID:25239274

  15. Precipitation control and activation enhancement in boron-doped p+-BaSi2 films grown by molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Khan, M. Ajmal; Nakamura, K.; Du, W.; Toko, K.; Usami, N.; Suemasu, T.

    2014-06-01

    Precipitation free boron (B)-doped as-grown p+-BaSi2 layer is essential for the BaSi2 p-n junction solar cells. In this article, B-doped p-BaSi2 layers were grown by molecular beam epitaxy on Si(111) substrates, and the influence of substrate growth temperature (TS) and B temperature (TB) in the Knudsen cell crucible were investigated on the formation of B precipitates and the activation efficiency. The hole concentration, p, reached 1.0 × 1019 cm-3 at room temperature for TS = 600 and TB = 1550 °C. However, the activation rate of B was only 0.1%. Furthermore, the B precipitates were observed by transmission electron microscopy (TEM). When the TS was raised to 650 °C and the TB was decreased to 1350 °C, the p reached 6.8 × 1019 cm-3, and the activation rate increased to more than 20%. No precipitation of B was also confirmed by TEM.

  16. A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1-13)

    NASA Astrophysics Data System (ADS)

    Yang, Cai; Hao Jia, Song; Ma, Mao Fen; Zhang, Shuai; Lu, Cheng; Li, Gen Quan

    2015-11-01

    The structures and electronic properties for global minimum geometric structures of small-sized neutral Ag2Sin (n = 1-13) clusters have been investigated using the CALYPSO structure searching method coupled with density functional theory calculations. A great deal of low-energy geometric isomers are optimised at the B3LYP / GENECP theory level. The optimised structures suggest that the ground state Ag2Sin clusters are visibly distorted compared with the corresponding pure silicon clusters and favor a three-dimensional configuration. Starting with Ag2Si12, one Ag atom is fully encapsulated by the Si outer cages. Based on the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO energy gap, it is seen that Ag2Si2 and Ag2Si5 are tested to be the most stable clusters, and the chemical stabilities of pure Sin+2 clusters can be reduced to some extent after doping two Ag atoms. Additionally, natural population and natural electronic configuration are discussed and the results reveal that charges transfer from the Ag atoms to the silicon frames and the spd hybridisations are present in all Ag2Sin clusters. Lastly, the results of natural bonds show that the Ag-Si bond in Ag2Sin clusters is dominated by small ionic character. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60404-1

  17. Polarity control and transport properties of Mg-doped (0001) InN by plasma-assisted molecular beam epitaxy

    SciTech Connect

    Choi, Soojeong; Wu Feng; Bierwagen, Oliver; Speck, James S.

    2013-05-15

    The authors report on the plasma-assisted molecular beam epitaxy growth and carrier transport of Mg-doped In-face (0001) InN. The 1.2 {mu}m thick InN films were grown on GaN:Fe templates under metal rich conditions with Mg concentration from 1 Multiplication-Sign 10{sup 17}/cm{sup 3} to 3 Multiplication-Sign 10{sup 20}/cm{sup 3}. A morphological transition, associated with the formation of V-shape polarity inversion domains, was observed at Mg concentration over 7 Multiplication-Sign 10{sup 19}/cm{sup 3} by atomic force microscopy and transmission electron microscopy. Seebeck measurements indicated p-type conductivity for Mg-concentrations from 9 Multiplication-Sign 10{sup 17}/cm{sup 3} to 7 Multiplication-Sign 10{sup 19}/cm{sup 3}, i.e., as it exceeded the compensating (unintentional) donor concentration.

  18. Germanium doping of self-assembled GaN nanowires grown by plasma-assisted molecular beam epitaxy

    SciTech Connect

    Schörmann, Jörg; Hille, Pascal; Schäfer, Markus; Müßener, Jan; Becker, Pascal; Klar, Peter J.; Hofmann, Detlev M.; Teubert, Jörg; Eickhoff, Martin; Kleine-Boymann, Matthias; Rohnke, Marcus; Mata, Maria de la; Arbiol, Jordi

    2013-09-14

    Germanium doping of GaN nanowires grown by plasma-assisted molecular beam epitaxy on Si(111) substrates is studied. Time of flight secondary ion mass spectrometry measurements reveal a constant Ge-concentration along the growth axis. A linear relationship between the applied Ge-flux and the resulting ensemble Ge-concentration with a maximum content of 3.3×10{sup 20} cm{sup −3} is extracted from energy dispersive X-ray spectroscopy measurements and confirmed by a systematic increase of the conductivity with Ge-concentration in single nanowire measurements. Photoluminescence analysis of nanowire ensembles and single nanowires reveals an exciton localization energy of 9.5 meV at the neutral Ge-donor. A Ge-related emission band at energies above 3.475 eV is found that is assigned to a Burstein-Moss shift of the excitonic emission.

  19. Effect of molecular weight on the physicochemical modifications induced in the UV laser ablation of doped polymers

    NASA Astrophysics Data System (ADS)

    Rebollar, E.; Bounos, G.; Oujja, M.; Georgiou, S.; Castillejo, M.

    2007-04-01

    This work investigates the effect of polymer molecular weight MW on the UV ablation of iodo-naphthalene- and iodo-phenanthrene-doped poly(methyl methacrylate) PMMA, and polystyrene PS films following irradiation at 248 nm. For irradiation at weakly absorbed wavelengths, the ablation threshold increases with increasing MW. However, at strongly absorbed wavelengths, the difference in the ablation thresholds is much smaller, or minimal. In parallel, bubble formation due to accumulation of gas produced by polymer and dopant decomposition differs depending on MW. For highly absorbing PS, the differences of behaviour show a less dramatic dependence on MW. These results are explained within the framework of the bulk photothermal model, according to which ejection requires that a critical number of bonds is broken. In all, they are of direct importance for the optimisation of laser processing schemes and applications and provide the first indication of explosive boiling in UV ablation of polymers.

  20. Small unilamellar vesicles: a platform technology for molecular imaging of brain tumors

    NASA Astrophysics Data System (ADS)

    Iqbal, Umar; Albaghdadi, Homam; Nieh, Mu-Ping; Tuor, Ursula I.; Mester, Zoltan; Stanimirovic, Danica; Katsaras, John; Abulrob, Abedelnasser

    2011-05-01

    Molecular imaging enables the non-invasive investigation of cellular and molecular processes. Although there are challenges to overcome, the development of targeted contrast agents to increase the sensitivity of molecular imaging techniques is essential for their clinical translation. In this study, spontaneously forming, small unilamellar vesicles (sULVs) (30 nm diameter) were used as a platform to build a bimodal (i.e., optical and magnetic resonance imaging (MRI)) targeted contrast agent for the molecular imaging of brain tumors. sULVs were loaded with a gadolinium (Gd) chelated lipid (Gd-DPTA-BOA), functionalized with targeting antibodies (anti-EGFR monoclonal and anti-IGFBP7 single domain), and incorporated a near infrared dye (Cy5.5). The resultant sULVs were characterized in vitro using small angle neutron scattering (SANS), phantom MRI and dynamic light scattering (DLS). Antibody targeted and nontargeted Gd loaded sULVs labeled with Cy5.5 were assessed in vivo in a brain tumor model in mice using time domain optical imaging and MRI. The results demonstrated that a spontaneously forming, nanosized ULVs loaded with a high payload of Gd can selectively target and image, using MR and optical imaging, brain tumor vessels when functionalized with anti-IGFBP7 single domain antibodies. The unique features of these targeted sULVs make them promising molecular MRI contrast agents.

  1. Small Unilamellar Vesicles: A Platform Technology for Molecular Imaging of Brain Tumors

    SciTech Connect

    Iqbal, U; Albaghdadi, H; Nieh, Mu-Ping; Tuor, U.I; Mester, Z; Stanimirovic, D; Katsaras, John; Abulrob, A

    2011-01-01

    Molecular imaging enables the non-invasive investigation of cellular and molecular processes. Although there are challenges to overcome, the development of targeted contrast agents to increase the sensitivity of molecular imaging techniques is essential for their clinical translation. In this study, spontaneously forming, small unilamellar vesicles (sULVs) (30 nm diameter) were used as a platform to build a bimodal (i.e., optical and magnetic resonance imaging (MRI)) targeted contrast agent for the molecular imaging of brain tumors. sULVs were loaded with a gadolinium (Gd) chelated lipid (Gd-DPTA-BOA), functionalized with targeting antibodies (anti-EGFR monoclonal and anti-IGFBP7 single domain), and incorporated a near infrared dye (Cy5.5). The resultant sULVs were characterized in vitro using small angle neutron scattering (SANS), phantom MRI and dynamic light scattering (DLS). Antibody targeted and nontargeted Gd loaded sULVs labeled with Cy5.5 were assessed in vivo in a brain tumor model in mice using time domain optical imaging and MRI. The results demonstrated that a spontaneously forming, nanosized ULVs loaded with a high payload of Gd can selectively target and image, using MR and optical imaging, brain tumor vessels when functionalized with anti-IGFBP7 single domain antibodies. The unique features of these targeted sULVs make them promising molecular MRI contrast agents.

  2. A journey in bioinspired supramolecular chemistry: from molecular tweezers to small molecules that target myotonic dystrophy

    PubMed Central

    2016-01-01

    Summary This review summarizes part of the author’s research in the area of supramolecular chemistry, beginning with his early life influences and early career efforts in molecular recognition, especially molecular tweezers. Although designed to complex DNA, these hosts proved more applicable to the field of host–guest chemistry. This early experience and interest in intercalation ultimately led to the current efforts to develop small molecule therapeutic agents for myotonic dystrophy using a rational design approach that heavily relies on principles of supramolecular chemistry. How this work was influenced by that of others in the field and the evolution of each area of research is highlighted with selected examples. PMID:26877815

  3. Development of Ultra Small Shock Tube for High Energy Molecular Beam Source

    SciTech Connect

    Miyoshi, Nobuya; Nagata, Shuhei; Kinefuchi, Ikuya; Shimizu, Kazuya; Matsumoto, Yoichiro; Takagi, Shu

    2008-12-31

    A molecular beam source exploiting a small shock tube is described for potential generation of high energy beam in a range of 1-5 eV without any undesirable impurities. The performance of a non-diaphragm type shock tube with an inner diameter of 2 mm was evaluated by measuring the acceleration and attenuation process of shock waves. With this shock tube installed in a molecular beam source, we measured the time-of-flight distributions of shock-heated beams, which demonstrated the ability of controlling the beam energy with the initial pressure ratio of the shock tube.

  4. Development of Ultra Small Shock Tube for High Energy Molecular Beam Source

    NASA Astrophysics Data System (ADS)

    Miyoshi, Nobuya; Nagata, Shuhei; Kinefuchi, Ikuya; Shimizu, Kazuya; Takagi, Shu; Matsumoto, Yoichiro

    2008-12-01

    A molecular beam source exploiting a small shock tube is described for potential generation of high energy beam in a range of 1-5 eV without any undesirable impurities. The performance of a non-diaphragm type shock tube with an inner diameter of 2 mm was evaluated by measuring the acceleration and attenuation process of shock waves. With this shock tube installed in a molecular beam source, we measured the time-of-flight distributions of shock-heated beams, which demonstrated the ability of controlling the beam energy with the initial pressure ratio of the shock tube.

  5. Charge transport in molecularly doped polymers at low dopant concentrations: simulation and experiment

    NASA Astrophysics Data System (ADS)

    Hartenstein, B.; Bässler, H.; Heun, S.; Borsenberger, P.; Van der Auweraer, M.; De Schryver, F. C.

    1995-02-01

    A new computational technique has been developed to simulate charge transport in dilute, energetically random, media. The results predict that in materials containing 15-20% hopping sites, the transition from field-assisted to field-saturated drift occurs within a field range of 10 5-10 6 V/cm, lower values referring to lower degrees of energetic disorder. Experimental results are reported for N,N'-diphenyl-N,N'-bis(3-methylphenyl)-[1,1'-biphenyl]-4,4'-diamine (TPD) and 5'-[4-[bis(4-methylphenyl)amino]-phenyl]-N,N,N',N'-tetrakis (4-ethylphenyl) [1,1':3',1″-terphenyl'-4,rt'-diamine (EFTP) doped in either a polycarbonate (PC) or poly(styrene) (PS). While TPD doped PS fulfills all criteria of disorder controlled hopping, a superposition of disorder and polaron effects has to be invoked for EFTP in both PC or PS, the latter resulting from coupling of the charge transfer process to a torsional mode of the dopant molecule. Criteria to separate disorder and polaron effects in experimental data are briefly outlined.

  6. An improvement of performance in n-channel organic field effect transistors with N-phenyl[60]fulleropyrrolidines by molecular doping.

    PubMed

    Long, Dang Xuan; Karakawa, Makoto; Noh, Yong-Young

    2016-09-14

    The high performance of soluble [60]fulleropyrrolidine upon its use as the active layer of n-channel organic field-effect transistors (OFETs) is reported. The two materials, N-phenyl derivatives C60-fused-N-phenyl-2-phenylpyrrolidine ([C60]PhNPh) and C60-fused N-phenyl-2-hexylpyrrolidine ([C60]HexNPh), have well-controlled molecular structures with a modification of the pyrrolidine ring, with no increase in the LUMO level, achieving a high mobility and highly ambient stable n-type OFET. The top-gate, bottom-contact device shows a high electron charge-carrier mobility of up to 0.14 and 0.08 cm(2) V(-1) s(-1) for [C60]PhNPh and [C60]HexNPh, respectively, (Ion/Ioff = 10(6)) with the commonly used CYTOP dielectric. Excess carriers introduced by a small amount of chemical doping of polyethyleneimine (PEI) compensate traps by shifting the Fermi level (EF) toward the respective transport energy levels and therefore increase charge-carrier mobility (0.26 and 0.1 cm(2) V(-1) s(-1)) and provide good ambient operational stability compared with pristine devices. PMID:27523163

  7. Following the nanostructural molecular orientation guidelines for sulfur versus thiophene units in small molecule photovoltaic cells

    NASA Astrophysics Data System (ADS)

    Kim, Yu Jin; Park, Chan Eon

    2016-03-01

    In bulk heterojunction (BHJ) organic photovoltaics, particularly those using small molecules, electron donor and/or electron acceptor materials form a distributed network in the photoactive layer where critical photo-physical processes occur. Extensive research has recently focused on the importance of sulfur atoms in the small molecules. Little is known about the three-dimensional orientation of these sulfur atom-containing molecules. Herein, we report on our research concerning the heterojunction textures of the crystalline molecular orientation of small compounds having sulfur-containing units in the side chains, specifically, compounds known as DR3TSBDT that contain the alkylthio group and DR3TBDTT that does not. The improved performance of the DR3TBDTT-based devices, particularly in the photocurrent and the fill factor, was attributed to the large population of donor compound crystallites with a favorable face-on orientation along the perpendicular direction. This orientation resulted in efficient charge transport and a reduction in charge recombination. These findings underscore the great potential of small-molecule solar cells and suggest that even higher efficiencies can be achieved through materials development and molecular orientation control.In bulk heterojunction (BHJ) organic photovoltaics, particularly those using small molecules, electron donor and/or electron acceptor materials form a distributed network in the photoactive layer where critical photo-physical processes occur. Extensive research has recently focused on the importance of sulfur atoms in the small molecules. Little is known about the three-dimensional orientation of these sulfur atom-containing molecules. Herein, we report on our research concerning the heterojunction textures of the crystalline molecular orientation of small compounds having sulfur-containing units in the side chains, specifically, compounds known as DR3TSBDT that contain the alkylthio group and DR3TBDTT that does not

  8. Small Molecular-Sized Artesunate Attenuates Ocular Neovascularization via VEGFR2, PKCα, and PDGFR Targets

    PubMed Central

    Zong, Yao; Yuan, Yongguang; Qian, Xiaobing; Huang, Zhen; Yang, Wei; Lin, Leilei; Zheng, Qishan; Li, Yujie; He, Huining; Gao, Qianying

    2016-01-01

    Ocular neovascularization (NV) is the primary cause of blindness in many ocular diseases. Large molecular weight anti- vascular endothelial growth factor (VEGF) protein drugs, such as Avastin and Lucentis, have saved the vision of millions. However, approximately 20–30% of patients respond poorly to anti-VEGF treatment. We found that artesunate (ART), a small molecular derivative of artemisinin, had a significant inhibitory effect on ocular NV by downregulating the expression of VEGFR2, PKCα, and PDGFR. ART significantly inhibited retinal NV in rabbits and macular edema in monkeys with greater anterior chamber penetrability and more durable efficacy than Avastin. Our pilot study showed that intravitreal injection of 80 μg ART significantly inhibited iris and corneal NV in a severe retinal detachment case. Our results suggest that ART might be a potential persistent small-molecule drug to manage ocular NV via multi-targets. PMID:27480521

  9. Small Molecular-Sized Artesunate Attenuates Ocular Neovascularization via VEGFR2, PKCα, and PDGFR Targets.

    PubMed

    Zong, Yao; Yuan, Yongguang; Qian, Xiaobing; Huang, Zhen; Yang, Wei; Lin, Leilei; Zheng, Qishan; Li, Yujie; He, Huining; Gao, Qianying

    2016-01-01

    Ocular neovascularization (NV) is the primary cause of blindness in many ocular diseases. Large molecular weight anti- vascular endothelial growth factor (VEGF) protein drugs, such as Avastin and Lucentis, have saved the vision of millions. However, approximately 20-30% of patients respond poorly to anti-VEGF treatment. We found that artesunate (ART), a small molecular derivative of artemisinin, had a significant inhibitory effect on ocular NV by downregulating the expression of VEGFR2, PKCα, and PDGFR. ART significantly inhibited retinal NV in rabbits and macular edema in monkeys with greater anterior chamber penetrability and more durable efficacy than Avastin. Our pilot study showed that intravitreal injection of 80 μg ART significantly inhibited iris and corneal NV in a severe retinal detachment case. Our results suggest that ART might be a potential persistent small-molecule drug to manage ocular NV via multi-targets. PMID:27480521

  10. Multisource Synergistic Electrocatalytic Oxidation Effect of Strongly Coupled PdM (M = Sn, Pb)/N-doped Graphene Nanocomposite on Small Organic Molecules

    PubMed Central

    Wu, Peng; Huang, Yiyin; Kang, Longtian; Wu, Maoxiang; Wang, Yaobing

    2015-01-01

    A series of palladium-based catalysts of metal alloying (Sn, Pb) and/or (N-doped) graphene support with regular enhanced electrocatalytic activity were investigated. The peak current density (118.05 mA cm−2) of PdSn/NG is higher than the sum current density (45.63 + 47.59 mA cm−2) of Pd/NG and PdSn/G. It reveals a synergistic electrocatalytic oxidation effect in PdSn/N-doped graphene Nanocomposite. Extend experiments show this multisource synergetic catalytic effect of metal alloying and N-doped graphene support in one catalyst on small organic molecule (methanol, ethanol and Ethylene glycol) oxidation is universal in PdM(M = Sn, Pb)/NG catalysts. Further, The high dispersion of small nanoparticles, the altered electron structure and Pd(0)/Pd(II) ratio of Pd in catalysts induced by strong coupled the metal alloying and N-doped graphene are responsible for the multisource synergistic catalytic effect in PdM(M = Sn, Pb) /NG catalysts. Finally, the catalytic durability and stability are also greatly improved. PMID:26434949

  11. Multisource Synergistic Electrocatalytic Oxidation Effect of Strongly Coupled PdM (M = Sn, Pb)/N-doped Graphene Nanocomposite on Small Organic Molecules

    NASA Astrophysics Data System (ADS)

    Wu, Peng; Huang, Yiyin; Kang, Longtian; Wu, Maoxiang; Wang, Yaobing

    2015-10-01

    A series of palladium-based catalysts of metal alloying (Sn, Pb) and/or (N-doped) graphene support with regular enhanced electrocatalytic activity were investigated. The peak current density (118.05 mA cm-2) of PdSn/NG is higher than the sum current density (45.63 + 47.59 mA cm-2) of Pd/NG and PdSn/G. It reveals a synergistic electrocatalytic oxidation effect in PdSn/N-doped graphene Nanocomposite. Extend experiments show this multisource synergetic catalytic effect of metal alloying and N-doped graphene support in one catalyst on small organic molecule (methanol, ethanol and Ethylene glycol) oxidation is universal in PdM(M = Sn, Pb)/NG catalysts. Further, The high dispersion of small nanoparticles, the altered electron structure and Pd(0)/Pd(II) ratio of Pd in catalysts induced by strong coupled the metal alloying and N-doped graphene are responsible for the multisource synergistic catalytic effect in PdM(M = Sn, Pb) /NG catalysts. Finally, the catalytic durability and stability are also greatly improved.

  12. Effects of gallium doping on properties of a-plane ZnO films on r-plane sapphire substrates by plasma-assisted molecular beam epitaxy

    SciTech Connect

    Han, Seok Kyu; Lee, Hyo Sung; Lim, Dong Seok; Hong, Soon-Ku; Yoon, Nara; Oh, Dong-Cheol; Ahn, Byung Jun; Song, Jung-Hoon; Yao, Takafumi

    2011-05-15

    The authors report on the structural, optical, and electrical properties of Ga-doped a-plane (1120) ZnO films grown by plasma-assisted molecular beam epitaxy. Ga doping level was controlled by changing the Ga cell temperatures from 350 to 470 deg. C with an interval of 30 deg. C. With up to Ga cell temperatures of 440 deg. C, single crystalline Ga-doped a-plane ZnO films were grown; however, the sample with a Ga cell temperature of 470 deg. C showed polycrystalline features. The typical striated surface morphology normally observed from undoped ZnO films disappeared with Ga doping. ZnO films doped with Ga cell temperatures up to 440 deg. C did not show a significant change in full width at half maximum (FWHM) values of (1120) x-ray rocking curves by doping. The smallest FWHM values were 0.433 deg. ({phi}=90 deg.) and 0.522 deg. ({phi}=0 deg. ) for the sample with a Ga cell temperature of 350 deg. C. The polycrystalline ZnO film with excessive Ga doping at the Ga cell temperature of 470 deg. C showed significantly increased FWHM values. Hall measurements at room temperature (RT) revealed that electron concentration began to be saturated at the Ga cell temperature of 440 deg. C and electron mobility was drastically reduced at the Ga cell temperature of 470 deg. C. The carrier concentration of Ga-doped ZnO films were controlled from 7.2x10{sup 18} to 3.6x10{sup 20} cm{sup -3}. Anisotropic electrical properties (carrier concentration and Hall mobility) were observed in measurements by the van der Pauw method depending on the direction (c- or m-direction) for the undoped sample but not observed for the doped samples. RT photoluminescence (PL) spectra from the Ga-doped single crystalline ZnO films showed dominant near band edge (NBE) emissions with negligibly deep level emission. The NBE intensity in PL spectra increases with Ga doping.

  13. Mosaic small supernumerary marker chromosome 1 at amniocentesis: prenatal diagnosis, molecular genetic analysis and literature review.

    PubMed

    Chen, Chih-Ping; Chen, Ming; Su, Yi-Ning; Huang, Jian-Pei; Chern, Schu-Rern; Wu, Peih-Shan; Su, Jun-Wei; Chang, Shun-Ping; Chen, Yu-Ting; Lee, Chen-Chi; Chen, Li-Feng; Pan, Chen-Wen; Wang, Wayseen

    2013-10-15

    We present prenatal diagnosis and molecular cytogenetic analysis of mosaic small supernumerary marker chromosome 1 [sSMC(1)]. We review the literature of sSMC(1) at amniocentesis and chromosome 1p21.1-p12 duplication syndrome. We discuss the genotype-phenotype correlation of the involved genes of ALX3, RBM15, NTNG1, SLC25A24, GPSM2, TBX15 and NOTCH2 in this case. PMID:23933412

  14. Allele-Specific Behavior of Molecular Networks: Understanding Small-Molecule Drug Response in Yeast

    PubMed Central

    Li, Chunquan; Hao, Dapeng; Zhang, Shaojun; Zhou, Meng; Su, Fei; Chen, Xi; Zhi, Hui; Li, Xia

    2013-01-01

    The study of systems genetics is changing the way the genetic and molecular basis of phenotypic variation, such as disease susceptibility and drug response, is being analyzed. Moreover, systems genetics aids in the translation of insights from systems biology into genetics. The use of systems genetics enables greater attention to be focused on the potential impact of genetic perturbations on the molecular states of networks that in turn affects complex traits. In this study, we developed models to detect allele-specific perturbations on interactions, in which a genetic locus with alternative alleles exerted a differing influence on an interaction. We utilized the models to investigate the dynamic behavior of an integrated molecular network undergoing genetic perturbations in yeast. Our results revealed the complexity of regulatory relationships between genetic loci and networks, in which different genetic loci perturb specific network modules. In addition, significant within-module functional coherence was found. We then used the network perturbation model to elucidate the underlying molecular mechanisms of individual differences in response to 100 diverse small molecule drugs. As a result, we identified sub-networks in the integrated network that responded to variations in DNA associated with response to diverse compounds and were significantly enriched for known drug targets. Literature mining results provided strong independent evidence for the effectiveness of these genetic perturbing networks in the elucidation of small-molecule responses in yeast. PMID:23308257

  15. Small-Angle Scattering and Neutron Contrast Variation for Studying Bio-Molecular Complexes

    NASA Astrophysics Data System (ADS)

    Whitten, Andrew E.; Trewhella, Jill

    Structural molecular biology over the past several decades has progressed from studies of the individual proteins, subunits, and domains that accomplish specific biochemistry to seeking to understand the dynamic bio-molecular complexes and assemblies that are responsible for biological function. This progress has led to an expansion of the structural analysis “tool box” to include methods that complement the mainstay techniques of the field: X-ray crystallography, nuclear magnetic resonance (NMR), and cryo-electron microscopy. Small-angle scattering of X-rays or neutrons is one such complementary technique that provides information on the size and shape of scattering particles in solution. This low-resolution structural information can be a powerful complement to high-resolution structural data, especially for the study of bio-molecular interactions with ligands or each other. Further, exploitation of the different neutron-scattering properties of the stable isotopes of hydrogen (1H and 2H) can be used to enrich the information available from the small-angle scattering data, especially for bio-molecular complexes.

  16. A non-diaphragm type small shock tube for application to a molecular beam source

    NASA Astrophysics Data System (ADS)

    Yoshimoto, Yuta; Osuka, Kenichi; Miyoshi, Nobuya; Kinefuchi, Ikuya; Takagi, Shu; Matsumoto, Yoichiro

    2013-07-01

    A non-diaphragm type small shock tube was developed for application to a molecular beam source, which can generate beams in the energy range from 1 to several electron volts and beams containing dissociated species such as atomic oxygen. Since repetitive high-frequency operation is indispensable for rapid signal acquisition in beam scattering experiments, the dimensions of the shock tube were miniaturized to reduce the evacuation time between shots. The designed shock tube is 2-4 mm in diameter and can operate at 0.5 Hz. Moreover, a high shock Mach number at the tube end is required for high-energy molecular beam generation. To reduce the shock attenuation caused by the wall boundary layer, which becomes significant in small-diameter tubes, we developed a high-speed response valve employing the current-loop mechanism. The response time of this mechanism is about 100 μs, which is shorter than the rupture time of conventional diaphragms. We show that the current-loop valve generates shock waves with shorter formation distances (about 200-300 mm) than those of conventional shock tubes. In addition, the converging geometry efficiently accelerates shock wave in the small-diameter tubes. The optimal geometry of the shock tube yields shock Mach number around 7, which indicates that the translation energy of molecular beams can exceed 1 eV even in the presence of the real gas effect.

  17. Hole Trapping in Molecularly Doped Polymers: The Hoesterey-Letson Formalism

    NASA Astrophysics Data System (ADS)

    Borsenberger, P.; Gruenbaum, W.; Magin, E.; Schildkraut, D.; Visser, S.

    1999-01-01

    Hole trapping has been investigated in di-p-anisyl-p-tolylamine (DAT), tri-p-tolylamine (TTA), di-p-tolylphenylamine (DTP), and diphenyl-p-tolylamine (DPT) doped poly(styrene) containing different concentrations of tri-p-anislyamine (TAA). From oxidation potential measurements, TAA is a trap for DAT, TTA, DTP, and DPT with depths 0.07, 0.22, 0.27, and 0.34 eV, respectively. In such a way, it is possible to investigate the effect of trap depth using the same trap molecule. The mobilities decrease with increasing trap depth and concentration. For a TAA molar concentration of 10-2, the room temperature mobilities are suppressed by as much as four orders of magnitude. The results are compared to predictions of the Hoesterey-Letson formalism and discussed within the framework of the recent simulations of Wolf et al.. [Chem. Phys. 222 (1997) 259] and Borsenbergeret al.. (submitted to Chem. Phys.)

  18. Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in Nanotube–Molecular Sheet Composites

    SciTech Connect

    Zhao, Jin; Zheng, Qijing; Petek, Hrvoje; Yang, Jinlong

    2014-09-04

    Nearly free electron (NFE) states with density maxima in nonnuclear (NN) voids may have remarkable electron transport properties ranging from suppressed electron–phonon interaction to Wigner crystallization. Such NFE states, however, usually exist near the vacuum level, which makes them unsuitable for transport. Through first principles calculations on nanocomposites consisting of carbon nanotube (CNT) arrays sandwiched between boron nitride (BN) sheets, we describe a stratagem for stabilizing the NN-NFE states to below the Fermi level. By doping the CNTs with negative charge, we establish Coulomb barriers at CNTs walls that, together with the insulating BN sheets, define the transverse potentials of one-dimensional (1D) transport channels, which support the NN-NFE states.

  19. The expression pattern of small nucleolar and small Cajal body-specific RNAs characterizes distinct molecular subtypes of multiple myeloma

    PubMed Central

    Ronchetti, D; Todoerti, K; Tuana, G; Agnelli, L; Mosca, L; Lionetti, M; Fabris, S; Colapietro, P; Miozzo, M; Ferrarini, M; Tassone, P; Neri, A

    2012-01-01

    Small nucleolar RNAs (snoRNAs) and small Cajal body-specific RNAs (scaRNAs) are non-coding RNAs involved in the maturation of other RNA molecules and generally located in the introns of host genes. It is now emerging that altered sno/scaRNAs expression may have a pathological role in cancer. This study elucidates the patterns of sno/scaRNAs expression in multiple myeloma (MM) by profiling purified malignant plasma cells from 55 MMs, 8 secondary plasma cell leukemias (sPCLs) and 4 normal controls. Overall, a global sno/scaRNAs downregulation was found in MMs and, even more, in sPCLs compared with normal plasma cells. Whereas SCARNA22 resulted the only sno/scaRNA characterizing the translocation/cyclin D4 (TC4) MM, TC2 group displayed a distinct sno/scaRNA signature overexpressing members of SNORD115 and SNORD116 families located in a region finely regulated by an imprinting center at 15q11, which, however, resulted overall hypomethylated in MMs independently of the SNORD115 and SNORD116 expression levels. Finally, integrative analyses with available gene expression and genome-wide data revealed the occurrence of significant sno/scaRNAs/host genes co-expression and the putative influence of allelic imbalances on specific snoRNAs expression. Our data extend the current view of sno/scaRNAs deregulation in cancer and add novel information to the bio-molecular complexity of plasma cell dyscrasias. PMID:23178508

  20. In situ doping control for growth of n p n Si/SiGe/Si heterojunction bipolar transistor by gas source molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Gao, F.; Huang, D. D.; Li, J. P.; Liu, C.

    2005-01-01

    N-p-n Si/SiGe/Si heterostructures have been grown by a disilane (Si 2H 6) gas and Ge solid sources molecular beam epitaxy system using phosphine (PH 3) and diborane (B 2H 6) as n- and p-type in situ doping sources, respectively. Adopting an in situ doping control technology, the influence of background B dopant on the growth of n-Si emitter layer was reduced, and an abrupt B dopant distribution from SiGe base to Si emitter layer was obtained. Besides, higher n-type doping in the surface region of emitter to reduce the emitter resist can be realized, and it did not result in the drop of growth rate of Si emitter layer in this technology.

  1. InP/InGaAs/InP DHBT structures with high carbon-doped base grown by gas source molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Teng, Teng; Xu, Anhuai; Ai, Likun; Sun, Hao; Qi, Ming

    2013-09-01

    A new InP/InGaAs/InP DHBT structure with high carbon (C)-doped base was optimized and grown successfully by gas source molecular beam epitaxy (GSMBE) in this work. The C-doping concentration is 3×1019 cm-3 with carrier mobility of 66.3 cm2/V s. Characteristics of C-doped InGaAs materials were investigated. High quality InP/InGaAs/InP DHBT structural materials were obtained. The InP/InGaAs/InP DHBT device with emitter area of 100×100 μm2 was fabricated. The open base breakdown voltage (VBCEO) of 4.2 V and current gain of 60 at VCE of 3.0 V were achieved. All these results prove the material is suitable for DHBT device fabrication.

  2. Hydrogen sulphide doping of GaAs and AlxGa1-xAs grown by molecular beam epitaxy (MBE)

    NASA Astrophysics Data System (ADS)

    Briones, F.; Golmayo, D.; González, L.; de Miguel, J. L.

    1985-03-01

    H2S gas has been used during molecular beam epitaxy (MBE) growth of GaAs and Al x Ga1- x As as sulphur vector for n-type doping. Doping efficiencies are less than 10-3 at usual growth temperatures, and are limited by an incorporation competitive surface process, probably 2Ga+H2S→Ga2S+H2. In AlxGa1- x As for x≧0.2 the doping efficiency is further reduced by carrier freeze-out at deep levels. Measured thermal activation energies depend on growth conditions and remain relatively low even up to the direct-indirect bandgap crossover for substrate temperatures in the 585 645 ‡C range.

  3. Tellurium n-type doping of highly mismatched amorphous GaN1-xAsx alloys in plasma-assisted molecular beam epitaxy

    DOE PAGESBeta

    Novikov, S. V.; Ting, M.; Yu, K. M.; Sarney, W. L.; Martin, R. W.; Svensson, S. P.; Walukiewicz, W.; Foxon, C. T.

    2014-10-01

    In this paper we report our study on n-type Te doping of amorphous GaN1-xAsx layers grown by plasma-assisted molecular beam epitaxy. We have used a low temperature PbTe source as a source of tellurium. Reproducible and uniform tellurium incorporation in amorphous GaN1-xAsx layers has been successfully achieved with a maximum Te concentration of 9×10²⁰ cm⁻³. Tellurium incorporation resulted in n-doping of GaN1-xAsx layers with Hall carrier concentrations up to 3×10¹⁹ cm⁻³ and mobilities of ~1 cm²/V s. The optimal growth temperature window for efficient Te doping of the amorphous GaN1-xAsx layers has been determined.

  4. Tellurium n-type doping of highly mismatched amorphous GaN1-xAsx alloys in plasma-assisted molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Novikov, S. V.; Ting, M.; Yu, K. M.; Sarney, W. L.; Martin, R. W.; Svensson, S. P.; Walukiewicz, W.; Foxon, C. T.

    2014-10-01

    In this paper we report our study on n-type Te doping of amorphous GaN1-xAsx layers grown by plasma-assisted molecular beam epitaxy. We have used a low temperature PbTe source as a source of tellurium. Reproducible and uniform tellurium incorporation in amorphous GaN1-xAsx layers has been successfully achieved with a maximum Te concentration of 9×1020 cm-3. Tellurium incorporation resulted in n-doping of GaN1-xAsx layers with Hall carrier concentrations up to 3×1019 cm-3 and mobilities of ~1 cm2/V s. The optimal growth temperature window for efficient Te doping of the amorphous GaN1-xAsx layers has been determined.

  5. Amphoteric doping of Si in InAlAs/InGaAs/InP(311)A heterostructures grown by molecular-beam epitaxy

    SciTech Connect

    Li, X.; Wang, W.I.; Cho, A.Y.

    1993-05-01

    High-quality InAlAs/InGaAs/InP modulation-doped field effect transistor (MODFET) structures were grown using silicon as an n-type dopant on the (311)A orientation for the first time by the planar-doping technique in molecular-beam epitaxy. An electron mobility as high as 50 000 cm{sup 2}/V s with a sheet carrier concentration of 1.9x10{sup 12}/cm{sup 2} at 77 K is achieved. MODFETs with 1.2 {mu}m gate length exhibit an extrinsic transconductance of 400 mS/mm and a maximum drain current of 485 mA/mm. The results are comparable to that of MODFETs grown on (100) InP substrates. Our results point to the new possibility of making p-n multilayer structures with all-silicon doping. 11 refs., 5 figs.

  6. Molecular modelling on small molecular CDK2 inhibitors: an integrated approach using a combination of molecular docking, 3D-QSAR and pharmacophore modelling.

    PubMed

    Yuan, H; Liu, H; Tai, W; Wang, F; Zhang, Y; Yao, S; Ran, T; Lu, S; Ke, Z; Xiong, X; Xu, J; Chen, Y; Lu, T

    2013-10-01

    Cyclin-dependent kinase 2 (CDK2) has been identified as an important target for developing novel anticancer agents. Molecular docking, three-dimensional quantitative structure-activity relationship (3D-QSAR) and pharmacophore modelling were combined with the ultimate goal of studying the structure-activity relationship of CDK2 inhibitors. The comparative molecular similarity indices analysis (CoMSIA) model constructed based on a set of 3-aminopyrazole derivatives as CDK2 inhibitors gave statistically significant results (q (2) = 0.700; r (2) = 0.982). A HypoGen pharmacophore model, constructed using diverse CDK2 inhibitors, also showed significant statistics ([Formula: see text]Cost = 61.483; RMSD = 0.53; Correlation coefficient = 0.98). The small residues and error values between the estimated and experimental activities of the training and test set compounds proved their strong capability of activity prediction. The structural insights obtained from these two models were consistent with each other. The pharmacophore model summarized the important pharmacophoric features required for protein-ligand binding. The 3D contour maps in combination with the comprehensive pharmacophoric features helped to better interpret the structure-activity relationship. The results will be beneficial for the discovery and design of novel CDK2 inhibitors. The simplicity of this approach provides expansion to its applicability in optimizing other classes of small molecular CDK2 inhibitors. PMID:23941641

  7. Molecular transport and phase transition of polycrystalline ice doped with HCl and SO2 near its melting point

    NASA Astrophysics Data System (ADS)

    Lu, H.; McCartney, S.; Sadtchenko, V.

    2007-12-01

    HCl and SO2 are major trace gases in atmosphere, which greatly affects chemical properties of atmospheric ice particles. A particular interest to atmospheric science is the effects of impurities on molecular transport and phase transition at grain boundaries in polycrystalline ice. Effects of doped HCl and SO2 on transport and phase transition at grain boundary of 2-4 micrometer polycrystalline ice were studied using a novel technique - Fast Thermal Desorption Spectroscopy (FTDS) [1] in the temperature range from -2 to -20 deg. C. In these experiments, H2O/D2O/H2O sandwich-like polycrystalline ice films doped with HCl and SO2 were vapor- deposited on the surface of a thin filament positioned in a vacuum chamber and maintained initially at cryogenic temperatures. After the deposition, the temperature of the filament was rapidly raised to a value near ice melting point, thus, initiating rapids H/D exchange reaction at the interface of H2O and D2O layers. Diffusion controlled rate of isotopic exchange in the desorbing film was monitored with a sensitive mass-spectrometer making it possible to gain quantitative information of the extent of diffusion of chemical species along the grain boundaries in polycrystalline ice samples. Comparisons of the experimental results in pure and doped polycrystalline ice show that water self diffusivity at the grain boundaries is significantly enhanced (by at least an order of magnitude) in the presence of HCl or SO2. The strong, non- Arrhenius, dependence of the water self-diffusivity on temperature indicates that this is due to grain boundary premelting [2], which may occur at temperatures as low as 10 deg. below ice melting point. We will discuss implication of this and other results of our FTDS experiments to various environmental phenomena. References: 1. Haiping Lu, Stephanie A. McCartney, M. Chonde, D. Smyla, and Vlad Sadtchenko, Fast thermal desorption spectroscopy study of morphology and vaporization kinetics of polycrystalline

  8. Following the nanostructural molecular orientation guidelines for sulfur versus thiophene units in small molecule photovoltaic cells.

    PubMed

    Kim, Yu Jin; Park, Chan Eon

    2016-03-31

    In bulk heterojunction (BHJ) organic photovoltaics, particularly those using small molecules, electron donor and/or electron acceptor materials form a distributed network in the photoactive layer where critical photo-physical processes occur. Extensive research has recently focused on the importance of sulfur atoms in the small molecules. Little is known about the three-dimensional orientation of these sulfur atom-containing molecules. Herein, we report on our research concerning the heterojunction textures of the crystalline molecular orientation of small compounds having sulfur-containing units in the side chains, specifically, compounds known as that contain the alkylthio group and that does not. The improved performance of the -based devices, particularly in the photocurrent and the fill factor, was attributed to the large population of donor compound crystallites with a favorable face-on orientation along the perpendicular direction. This orientation resulted in efficient charge transport and a reduction in charge recombination. These findings underscore the great potential of small-molecule solar cells and suggest that even higher efficiencies can be achieved through materials development and molecular orientation control. PMID:26987868

  9. Molecular dynamics study of the mechanical loss in amorphous pure and doped silica

    SciTech Connect

    Hamdan, Rashid; Trinastic, Jonathan P.; Cheng, H. P.

    2014-08-07

    Gravitational wave detectors and other precision measurement devices are limited by the thermal noise in the oxide coatings on the mirrors of such devices. We have investigated the mechanical loss in amorphous oxides by calculating the internal friction using classical, atomistic molecular dynamics simulations. We have implemented the trajectory bisection method and the non-local ridge method in the DL-POLY molecular dynamics simulation software to carry out those calculations. These methods have been used to locate the local potential energy minima that a system visits during a molecular dynamics trajectory and the transition state between any two consecutive minima. Using the numerically calculated barrier height distributions, barrier asymmetry distributions, relaxation times, and deformation potentials, we have calculated the internal friction of pure amorphous silica and silica mixed with other oxides. The results for silica compare well with experiment. Finally, we use the numerical calculations to comment on the validity of previously used theoretical assumptions.

  10. Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells.

    PubMed

    Lee, Cheng-Kuang; Pao, Chun-Wei

    2016-08-17

    Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies. PMID:27435212

  11. Molecular beam epitaxy (MBE) growth of rare earth doped gallium nitride for laser diode application

    NASA Astrophysics Data System (ADS)

    Park, Jeongho

    The goal of this dissertation is to demonstrate the visible laser emission from rare earth doped GaN grown on sapphire and silicon substrate. The research presented in this dissertation focused on exploration of RE's physics and laser characteristics and investigating site selective laser emission. In this study, the first visible (red) lasing emission from Eu-doped GaN thin films grown on sapphire substrates was demonstrated. The edge emission fulfills the requirements of stimulated emission properties: super-linear characteristic, spectrum line narrowing, polarization effect, lifetime reduction, and longitudinal modes in a Fabry-Perot cavity. The GaN:Eu active layer has low threshold (˜10kW/cm2) for the onset of lasing. The optical gain and loss are of the order of 50 and 20cm-1, respectively. Growth conditions are investigated for gain enhancement and loss reduction. To obtain the high gain and low loss active layer, N-rich growth conditions are required. Channel waveguide cavities result in 5x increases in gain value compared to planar waveguides. To utilize the performance and flexibility of silicon microelectronics, we used silicon (111) substrate, which incorporated several AlGaN and AIN thin films as buffer, strain compensation and bottom optical cladding layers. With this substrate, we developed the laser structure emitting visible wavelength. We have utilized Eu-doped GaN for the active medium within a structure consisting of a top cladding AlGaN layers grown by MBE on a Si substrate. Stimulated emission (SE) was obtained at room temperature from Eu3+ at 620nm, with a threshold of ˜117kW/cm 2. Values of modal gain and loss of ˜100 and 46 cm-1 were measured. This demonstration indicates that utilizing rare earths a range of lasers on Si can be obtained, covering the UV, visible and IR regions, thus enabling a significant expansion of optoelectronic and microelectronic integration. The dependence of optical modal gain and loss on GaN:Eu growth

  12. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Structural and Electrical Properties of Single Crystalline Ga-Doped ZnO Thin Films Grown by Molecular Beam Epitaxy

    NASA Astrophysics Data System (ADS)

    Lu, Zhong-Lin; Zou, Wen-Qin; Xu, Ming-Xiang; Zhang, Feng-Ming; Du, You-Wei

    2009-11-01

    High-quality Ga-doped ZnO (ZnO:Ga) single crystalline films with various Ga concentrations are grown on a-plane sapphire substrates using molecular-beam epitaxy. The site configuration of doped Ga atoms is studied by means of x-ray absorption spectroscopy. It is found that nearly all Ga can substitute into ZnO lattice as electrically active donors, a generating high density of free carriers with about one electron per Ga dopant when the Ga concentration is no more than 2%. However, further increasing the Ga doping concentration leads to a decrease of the conductivity due to partial segregation of Ga atoms to the minor phase of the spinel ZnGa2O4 or other intermediate phase. It seems that the maximum solubility of Ga in the ZnO single crystalline film is about 2 at.% and the lowest resistivity can reach 1.92 × 10-4 Ω·cm at room temperature, close to the best value reported. In contrast to ZnO:Ga thin film with 1% or 2% Ga doping, the film with 4% Ga doping exhibits a metal semiconductor transition at 80 K. The scattering mechanism of conducting electrons in single crystalline ZnO:Ga thin film is discussed.

  13. Photocatalytic evolution of molecular hydrogen and oxygen over La-doped NaTaO3 particles: Effect of different cocatalysts (Presentation Recording)

    NASA Astrophysics Data System (ADS)

    Ivanova, Irina; Kandiel, Tarek; Hakki, Amer; Dillert, Ralf; Bahnemann, Detlef W.

    2015-09-01

    To solve the global energy and environmental issues highly efficient systems for solar energy conversion and storage are needed. One of them involves the photocatalytic conversion of solar energy into the storable fuel molecular hydrogen via the water splitting process utilizing metal-oxide semiconductors as catalysts. Since photocatalytic water splitting is still a rather poorly understood reaction, fundamental research in this field is required. Herein, the photocatalytic activity for water splitting was investigated utilizing La-doped NaTaO3 as a model photocatalyst. The activity of La-doped NaTaO3 was assessed by the determination of the overall quantum yield of molecular hydrogen and molecular oxygen evolution. In pure water La-doped NaTaO3 exhibits rather poor activity for the photocatalytic H2 evolution whereby no O2 was detected. To enhance the photocatalytic activity the surface of La-doped NaTaO3 was modified with various cocatalysts including noble metals (Pt, Au and Rh) and metal oxides (NiO, CuO, CoO, AgO and RuO2). The photocatalytic activity was evaluated in pure water, in aqueous methanol solution, and in aqueous silver nitrate solution. The results reveal that cocatalysts such as RuO2 or CuO exhibiting the highest catalytic activity for H2 evolution from pure water, possess, however, the lowest activity for O2 evolution from aqueous silver nitrate solution. La-doped NaTaO3 modified with Pt shows the highest quantum yield of 33 % with respect to the H2 evolution in the presence of methanol. To clarify the role of methanol in such a photocatalytic system, long-term investigations and isotopic studies were performed. The underlying mechanisms of methanol oxidation were elucidated.

  14. A new assisted molecular cycloaddition on boron doped silicon surfaces: a predictive DFT-D study.

    PubMed

    Boukari, Khaoula; Duverger, Eric; Stauffer, Louise; Sonnet, Philippe

    2014-06-28

    In the framework of the Density Functional Theory (DFT-D), we investigate the phthalocyanine (H2Pc) molecule adsorption on SiC(0001)3 × 3 and Si(111)√3 × √3R30°-B (SiB) surfaces, and particularly compare the involved molecular adsorptions. In the H2Pc-SiC(0001)3 × 3 system, the molecular adsorption can be ascribed to a [10+2] cycloaddition. The H2Pc-SiB system is considered in three cases: defectless SiB surface (denoted SiB-0D) and SiB surfaces presenting one or two boron defects (denoted SiB-1D and SiB-2D respectively). The SiB-0D surface is passivated by a charge transfer from the Si adatoms to the boron atoms and therefore no chemical bond between the molecule and the substrate is observed. A similar molecular adsorption as already evidenced in the H2Pc-SiC(0001)3 × 3 system is involved in the SiB-2D case. In the case of the SiB-1D surface, two Si-N bonds (Si1-N1 and Si2-N2) are observed. One of them, Si1-N1, is nearly similar to that found in the H2Pc-SiB-2D system, but the Si2-N2 bond is unexpected. The Bader charge analysis suggests that, in the presence of the H2Pc molecule, the boron atoms behave like an electron reservoir whose availability varies following the involved molecular adsorption process. In the SiB-1D case, charges are transferred from the substrate to the molecule, allowing the Si2-N2 bond formation. Such a kind of molecular adsorption, not yet observed, could be designed by "assisted pseudo cycloaddition". PMID:24817040

  15. Molecular chemisorption on passivated and defective boron doped silicon surfaces: a "forced" dative bond.

    PubMed

    Boukari, Khaoula; Duverger, Eric; Sonnet, Philippe

    2014-12-01

    We investigate the adsorption mechanism of a single trans 4-pyridylazobenzene molecule (denoted by PAB) on a doped boron Si(111)√3×√3R30° surface (denoted by SiB) with or without boron-defects, by means of density functional theory calculations. The semiempirical approach proposed by Grimme allows us to take the dispersion correction into account. The role of the van der Waals correction in the adsorption geometries and energies is presented. In particular, two adsorption configurations are electronically studied. In the first one, the molecule is parallel to the surface and interacts with the SiB surface via the -N=N- bond. In the presence of a boron-defect, a Si-N chemical bond between the molecule and the surface is then formed, while electrostatic or/and van der Waals interactions are observed in the defectless surface. In the second adsorption configuration, the molecule presents different orientations with respect to the surface and interacts via the nitrogen atom of the pyridyl part of the PAB molecule. If the molecule is perpendicular to the perfect SiB surface, the lone-pair electrons associated with the heterocyclic nitrogen atom fill the empty dangling bond of a silicon adatom via a dative bond. Finally, in the presence of one boron-defect, the possibility of a "forced" dative bond, corresponding to a chemical bond formation between the PAB molecule and the silicon electron occupied dangling bond, is emphasized. PMID:25318974

  16. Low-temperature hydrothermal synthesis of N-doped TiO2 from small-molecule amine systems and their photocatalytic activity.

    PubMed

    Bao, Nan; Niu, Jun-Jian; Li, Yuan; Wu, Guo-Lin; Yu, Xiao-Hong

    2013-01-01

    Nitrogen-doped TiO2 nanopowders have been successfully synthesized by a one-step hydrothennal route under soft-chemistry conditions (150 degrees, 8 h) without high-temperature calcination using seven different types of nitrogen dopants: methylamine, ethylamine, diethylamine, ethylenediamine, triethylamine, triethanolamine and ammonia. X-ray diffraction, transmission electron microscopy, ultraviolet-visible spectroscopy, X-ray photoelectron spectroscopy, N2 adsorption-desorption isothenns and Fourier transform infrared spectroscopy were used to analyse the as-synthesized TiO2 powders. The results indicated that nitrogen was doped effectively and the structure and morphology of the titania samples were strongly influenced by the nitrogen sources. Among the investigated nitrogen sources, the diethylamine system was clearly superior to the other small-molecule amine or ammonia systems due to the broad-spectrum response (between 400 and 700 nm) of the interstitial nitrogen-doped TiO2 nanopowders. The diethylamine N-doped TiO2 had the largest pore volume (0.39 ml x g(-1)) and showed a well-aligned anatase phase. The visible-light photocatalytic degradation of liquid X-3B used as a probe reaction demonstrated that the removal rate over the diethylamine material reached 99.7% in 90 min. PMID:24617053

  17. Ovarian proteomic study reveals the possible molecular mechanism for hyperprolificacy of Small Tail Han sheep

    PubMed Central

    Miao, Xiangyang; Luo, Qingmiao; Zhao, Huijing; Qin, Xiaoyu

    2016-01-01

    Small Tail Han sheep is a widely bred farm animal in China which has attracted lots of attention due to their high prolificacy and year-round estrus. However, the molecular mechanism of its fecundity remains unrevealed. The FecB gene polymorphism has been found to be associated with the ovulation rate and litter size of sheep. In the present study, we constructed an iTRAQ-based quantitative proteomics analysis to compare the ovarian proteomes of FecB+FecB+ genotype Small Tail Han sheep ewes (Han ++), FecBBFecBB Han ewes (Han BB) and Dorset ewes (Dorset). Hundreds of differentially expressed proteins between each two groups were identified; GO and KEGG pathway analysis indicated that the expressions of those proteins involved in ribosome assembly, protein translation and mTOR pathway between Dorset and both Han groups were highly different. Between Han ++ and Han BB groups, higher level of protein expressions were related to mitochondrial oxidation functions such as oxidoreductase activity, cytochrome-c oxidase activity and electron carrier activity. This was identified in Han BB group, which may contribute to the elevated ovulation rate of Han BB ewes. In conclusion, our work provided a prospective understanding of the molecular mechanism for high prolificacy of Small Tail Han sheep. PMID:27271055

  18. Ovarian proteomic study reveals the possible molecular mechanism for hyperprolificacy of Small Tail Han sheep.

    PubMed

    Miao, Xiangyang; Luo, Qingmiao; Zhao, Huijing; Qin, Xiaoyu

    2016-01-01

    Small Tail Han sheep is a widely bred farm animal in China which has attracted lots of attention due to their high prolificacy and year-round estrus. However, the molecular mechanism of its fecundity remains unrevealed. The FecB gene polymorphism has been found to be associated with the ovulation rate and litter size of sheep. In the present study, we constructed an iTRAQ-based quantitative proteomics analysis to compare the ovarian proteomes of FecB+FecB+ genotype Small Tail Han sheep ewes (Han ++), FecB(B)FecB(B) Han ewes (Han BB) and Dorset ewes (Dorset). Hundreds of differentially expressed proteins between each two groups were identified; GO and KEGG pathway analysis indicated that the expressions of those proteins involved in ribosome assembly, protein translation and mTOR pathway between Dorset and both Han groups were highly different. Between Han ++ and Han BB groups, higher level of protein expressions were related to mitochondrial oxidation functions such as oxidoreductase activity, cytochrome-c oxidase activity and electron carrier activity. This was identified in Han BB group, which may contribute to the elevated ovulation rate of Han BB ewes. In conclusion, our work provided a prospective understanding of the molecular mechanism for high prolificacy of Small Tail Han sheep. PMID:27271055

  19. Ultrasound Biomicroscopy in Small Animal Research: Applications in Molecular and Preclinical Imaging

    PubMed Central

    Greco, A.; Mancini, M.; Gargiulo, S.; Gramanzini, M.; Claudio, P. P.; Brunetti, A.; Salvatore, M.

    2012-01-01

    Ultrasound biomicroscopy (UBM) is a noninvasive multimodality technique that allows high-resolution imaging in mice. It is affordable, widely available, and portable. When it is coupled to Doppler ultrasound with color and power Doppler, it can be used to quantify blood flow and to image microcirculation as well as the response of tumor blood supply to cancer therapy. Target contrast ultrasound combines ultrasound with novel molecular targeted contrast agent to assess biological processes at molecular level. UBM is useful to investigate the growth and differentiation of tumors as well as to detect early molecular expression of cancer-related biomarkers in vivo and to monitor the effects of cancer therapies. It can be also used to visualize the embryological development of mice in uterus or to examine their cardiovascular development. The availability of real-time imaging of mice anatomy allows performing aspiration procedures under ultrasound guidance as well as the microinjection of cells, viruses, or other agents into precise locations. This paper will describe some basic principles of high-resolution imaging equipment, and the most important applications in molecular and preclinical imaging in small animal research. PMID:22163379

  20. Ultrasound biomicroscopy in small animal research: applications in molecular and preclinical imaging.

    PubMed

    Greco, A; Mancini, M; Gargiulo, S; Gramanzini, M; Claudio, P P; Brunetti, A; Salvatore, M

    2012-01-01

    Ultrasound biomicroscopy (UBM) is a noninvasive multimodality technique that allows high-resolution imaging in mice. It is affordable, widely available, and portable. When it is coupled to Doppler ultrasound with color and power Doppler, it can be used to quantify blood flow and to image microcirculation as well as the response of tumor blood supply to cancer therapy. Target contrast ultrasound combines ultrasound with novel molecular targeted contrast agent to assess biological processes at molecular level. UBM is useful to investigate the growth and differentiation of tumors as well as to detect early molecular expression of cancer-related biomarkers in vivo and to monitor the effects of cancer therapies. It can be also used to visualize the embryological development of mice in uterus or to examine their cardiovascular development. The availability of real-time imaging of mice anatomy allows performing aspiration procedures under ultrasound guidance as well as the microinjection of cells, viruses, or other agents into precise locations. This paper will describe some basic principles of high-resolution imaging equipment, and the most important applications in molecular and preclinical imaging in small animal research. PMID:22163379

  1. The role of a small-scale cutoff in determining molecular layers at fluid interfaces.

    PubMed

    Sega, Marcello

    2016-08-17

    The existence of molecular layers at liquid/vapour interfaces has been a long debated issue. More than ten years ago it was shown, using computer simulations, that correlations at the liquid/vapour interface resemble those of bulk liquids, even though they can be detected in experiments only in a few cases, where they are so strong that they cannot be concealed by the geometrical smearing of capillary fluctuations. The results of the intrinsic analysis techniques used in computer experiments, however, are still often questioned because of their dependence on a free parameter that usually represents a small-scale cutoff used to determine the interface. In this work I show that there is only one value of the cutoff that can ensure a quantitative explanation of the intrinsic density correlation peaks in terms of successive layer contributions. The value of the cutoff coincides, with a high accuracy, with the molecular diameter. PMID:27499039

  2. Screening Molecular Chaperones Similar to Small Heat Shock Proteins in Schizosaccharomyces pombe

    PubMed Central

    Han, Jiyoung; Kim, Kanghwa

    2015-01-01

    To screen molecular chaperones similar to small heat shock proteins (sHsps), but without α-crystalline domain, heat-stable proteins from Schizosaccharomyces pombe were analyzed by 2-dimensional electrophoresis and matrix assisted laser desorption/ionization time-of-flight mass spectrometry. Sixteen proteins were identified, and four recombinant proteins, including cofilin, NTF2, pyridoxin biosynthesis protein (Snz1) and Wos2 that has an α-crystalline domain, were purified. Among these proteins, only Snz1 showed the anti-aggregation activity against thermal denaturation of citrate synthase. However, pre-heating of NTF2 and Wos2 at 70℃ for 30 min, efficiently prevented thermal aggregation of citrate synthase. These results indicate that Snz1 and NTF2 possess molecular chaperone activity similar to sHsps, even though there is no α-crystalline domain in their sequences. PMID:26539043

  3. Investigating the correlations among the chemical structures, bioactivity profiles and molecular targets of small molecules

    PubMed Central

    Cheng, Tiejun; Wang, Yanli; Bryant, Stephen H.

    2010-01-01

    Motivation: Most of the previous data mining studies based on the NCI-60 dataset, due to its intrinsic cell-based nature, can hardly provide insights into the molecular targets for screened compounds. On the other hand, the abundant information of the compound–target associations in PubChem can offer extensive experimental evidence of molecular targets for tested compounds. Therefore, by taking advantages of the data from both public repositories, one may investigate the correlations between the bioactivity profiles of small molecules from the NCI-60 dataset (cellular level) and their patterns of interactions with relevant protein targets from PubChem (molecular level) simultaneously. Results: We investigated a set of 37 small molecules by providing links among their bioactivity profiles, protein targets and chemical structures. Hierarchical clustering of compounds was carried out based on their bioactivity profiles. We found that compounds were clustered into groups with similar mode of actions, which strongly correlated with chemical structures. Furthermore, we observed that compounds similar in bioactivity profiles also shared similar patterns of interactions with relevant protein targets, especially when chemical structures were related. The current work presents a new strategy for combining and data mining the NCI-60 dataset and PubChem. This analysis shows that bioactivity profile comparison can provide insights into the mode of actions at the molecular level, thus will facilitate the knowledge-based discovery of novel compounds with desired pharmacological properties. Availability: The bioactivity profiling data and the target annotation information are publicly available in the PubChem BioAssay database (ftp://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/). Contact: ywang@ncbi.nlm.nih.gov; bryant@ncbi.nlm.nih.gov Supplementary information: Supplementary data are available at Bioinformatics online. PMID:20947527

  4. Effects of growth temperature on Mg-doped GaN grown by ammonia molecular beam epitaxy

    SciTech Connect

    Hurni, Christophe A.; Lang, Jordan R.; Burke, Peter G.; Speck, James S.

    2012-09-03

    The hole concentration p in Mg-doped GaN films grown by ammonia molecular beam epitaxy depends strongly on the growth temperature T{sub GR}. At T{sub GR}=760 Degree-Sign C, GaN:Mg films showed a hole concentration of p=1.2 Multiplication-Sign 10{sup 18} cm{sup -3} for [Mg]=4.5 Multiplication-Sign 10{sup 19} cm{sup -3}, while at T{sub GR}=840 Degree-Sign C, p=4.4 Multiplication-Sign 10{sup 16} cm{sup -3} for [Mg]=7 Multiplication-Sign 10{sup 19} cm{sup -3}. Post-growth annealing did not increase p. The sample grown at 760 Degree-Sign C exhibited a low resistivity of 0.7 {Omega}cm. The mobility for all the samples was around 3-7 cm{sup 2}/V s. Temperature-dependent Hall measurements and secondary ion mass spectroscopy suggest that the samples grown at T{sub GR}>760 Degree-Sign C are compensated by an intrinsic donor rather than hydrogen.

  5. Structural and magnetic characterization of Sm-doped GaN grown by plasma-assisted molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Dehara, Kentaro; Miyazaki, Yuta; Hasegawa, Shigehiko

    2016-05-01

    We have investigated structural, optical and magnetic properties of Sm-doped GaN thin films grown by plasma-assisted molecular beam epitaxy. Reflection high-energy electron diffraction and X-ray diffraction reveal that Ga1- x Sm x N films with a SmN mole fraction of ˜8% or below are grown on GaN templates without segregation of any secondary phases. With increasing SmN mole fraction, the c-axis lattice parameter of the GaSmN films linearly increases. GaSmN films with low Sm concentrations exhibit inner-4f transitions of Sm3+ in photoluminescence spectra. The present findings show that Sm atoms are substituted for some Ga atoms as trivalent ions (Sm3+). The Ga1- x Sm x N films display hysteresis loops in magnetization versus external magnetic field (M-H) curves even at 300 K. We will discuss the origin of these features together with the corresponding temperature dependences of magnetization.

  6. Low-temperature anomalies in the magnetic and thermal properties of molecular cryocrystals doped with oxygen impurity

    NASA Astrophysics Data System (ADS)

    Freiman, Yu. A.; Tretyak, S. M.; JeŻowski, A.

    2000-09-01

    The magnetic properties of oxygen pair clusters are investigated theoretically for different cluster geometries which can be realized by doping molecular cryomatrices with oxygen. Anomalous temperature and pressure behavior of the magnetic susceptibility, heat capacity, and entropy is predicted. It is proposed to use these anomalies for studying the parameters characterizing the oxygen clusters and the parameters of the host matrix: the effective spin-figure interaction constant D for the molecule in the matrix, the exchange parameter J, and the number of pair clusters Np, which can deviate markedly from the purely random value Np=6Nc2 (N is Avogadro's number, and c is the molar concentration of the impurity). The data on the magnetic susceptibility may be used to analyze the character of the positional and orientational short-range order in the solid solution. The value of D contains information about the orientational order parameter; the distance and angular dependence of the exchange interaction parameter are still subject to discussion in the literature. The temperature dependence of Np contains information about diffusion and clusterization processes in the system.

  7. Growth, nucleation, and electrical properties of molecular beam epitaxially grown, As-doped Ge on Si substrates

    SciTech Connect

    Sheldon, P.; Yacobi, B.G.; Asher, S.E.; Jones, K.M.; Hafich, M.J.; Robinson, G.Y.

    1986-05-01

    Epitaxial Ge is grown on (100)Si substrates by molecular beam epitaxy (MBE). The effect of various MBE growth conditions on both the nucleation and morphology of Ge grown on Si is studied by Auger electron spectroscopy (AES), scanning electron microscopy (SEM), and reflection high-energy electron diffraction (RHEED). These studies indicate that, at the substrate temperatures examined (300--600 /sup 0/C), heteroepitaxy of Ge on Si favors three-dimensional growth, which is enhanced by both higher growth temperatures and substrate preparation techniques that leave residual surface contamination. Heavily doped n/sup +/ Ge layers are obtained using an elemental As source. The electrical properties of these films are evaluated by Hall--van der Pauw measurements. Growth temperatures of 250 /sup 0/C and optimum As:Ge flux ratios yield electron concentrations as high as 2.5 x 10/sup 20/ cm/sup -3/. Secondary ion mass spectroscopy (SIMS) and Hall effect data show that for As concentrations which exceed this optimum level, a decrease in both the electron concentration and drift mobility is observed, indicating the presence of electrically inactive As.

  8. Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters

    NASA Astrophysics Data System (ADS)

    Saha, P.; Rahane, A. B.; Kumar, V.; Sukumar, N.

    2016-05-01

    Boron atomic clusters show several interesting and unusual size-dependent features due to the small covalent radius, electron deficiency, and higher coordination number of boron as compared to carbon. These include aromaticity and a diverse array of structures such as quasi-planar, ring or tubular shaped, and fullerene-like. In the present work, we have analyzed features of the computed electron density distributions of small boron clusters having up to 11 boron atoms, and investigated the effect of doping with C, P, Al, Si, and Zn atoms on their structural and physical properties, in order to understand the bonding characteristics and discern trends in bonding and stability. We find that in general there are covalent bonds as well as delocalized charge distribution in these clusters. We associate the strong stability of some of these planar/quasiplanar disc-type clusters with the electronic shell closing with effectively twelve delocalized valence electrons using a disc-shaped jellium model. {{{{B}}}9}-, B10, B7P, and B8Si, in particular, are found to be exceptional with very large gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and these are suggested to be magic clusters.

  9. Role of disorder in characterizing the ubiquitous temperature, concentration, and field dependencies of charge transport in molecularly doped polymers

    NASA Astrophysics Data System (ADS)

    Dunlap, David H.

    1995-08-01

    Over the last two decades, experimental investigations of the mobility of photo-injected charges in a wide variety of molecularly doped, pendant-, and main-chain polymers, and vapor deposited molecular glasses have shown that the mobility at high electric fields is universally described by the Poole-Frenkel law, micrometers equals exp(- (Delta) /kT) exp((gamma) (root)E). With few exceptions, the activation energy (Delta) is about 0.5eV, and the Poole-Frenkel factor (gamma) is a function of temperature which follows the empirical relation (gamma) equals B(1/kT - 1/kT0), where B approximately equals 4 X 10-4(e2Vcm)1/2. The remarkable similarity among experiments suggests a mechanism for these dependencies which is largely based on a feature these materials have in common--lack of a crystal structure. Each material consists of a highly disordered array of active molecules, which is believed in turn to give rise to large energetic fluctuations along the conduction pathways. Computer simulations of hopping transport on a disordered lattice have shown behavior in agreement with many aspects of experiment, lending support to the concept of a disorder-based mechanism. To increase our understanding of the high-field effects of disorder, we have developed a self-consistent algorithm with which the field dependence of the mobility in disordered systems may be calculated analytically. We examine the field dependence within this framework, and suggest that the (root)E- dependence may be understood when the theory of Scher and Montroll is applied to a length scale which the hopping matrix may be considered to be of a lower dimensionality.

  10. MOLECULARLY TARGETED THERAPIES IN NON-SMALL CELL LUNG CANCER ANNUAL UPDATE 2014

    PubMed Central

    Morgensztern, Daniel; Campo, Meghan J.; Dahlberg, Suzanne E.; Doebele, Robert C.; Garon, Edward; Gerber, David E.; Goldberg, Sarah B.; Hammerman, Peter S.; Heist, Rebecca; Hensing, Thomas; Horn, Leora; Ramalingam, Suresh S.; Rudin, Charles M.; Salgia, Ravi; Sequist, Lecia; Shaw, Alice T.; Simon, George R.; Somaiah, Neeta; Spigel, David R.; Wrangle, John; Johnson, David; Herbst, Roy S.; Bunn, Paul; Govindan, Ramaswamy

    2015-01-01

    There have been significant advances in the understanding of the biology and treatment of non-small cell lung cancer (NSCLC) over the past few years. A number of molecularly targeted agents are in the clinic or in development for patients with advanced NSCLC (Table 1). We are beginning to understand the mechanisms of acquired resistance following exposure to tyrosine kinase inhibitors in patients with oncogene addicted NSCLC. The advent of next generation sequencing has enabled to study comprehensively genomic alterations in lung cancer. Finally, early results from immune checkpoint inhibitors are very encouraging. This review summarizes recent advances in the area of cancer genomics, targeted therapies and immunotherapy. PMID:25535693

  11. Ultra-small Nd3+-doped nanoparticles as near-infrared luminescent biolabels of hemin in bacteria

    NASA Astrophysics Data System (ADS)

    Xi, Yonglan; Chang, Zhizhou; Ye, Xiaomei; Huang, Hongying; Huang, Yanan; Xiao, Qingbo; Lin, Hongzhen

    2016-01-01

    Near-infrared (NIR) luminescent Nd3+-doped nanoparticles (NPs) have attracted considerable attention in bioimaging and biodetection. Here, we demonstrate sub-6 nm NaGdF4:Nd3+,Fe3+ NPs as luminescent biolabels of hemin molecules that act as the exogenous electron carriers in microbial communities. Contrary to the severe quenching of the visible luminescence for either upconverting or downconverting NPs, the Nd3+-doped NPs show superior properties in avoiding the optical absorption of hemin within the UV and visible spectral regions. A detailed examination showed that the Nd3+-doped NPs exhibit no obvious toxic effects on the microbial communities and show scarce influence on the characteristics of labeled hemin molecules in enhancing the reducing power of the fermentation system. More importantly, by monitoring the NIR luminescence of Nd3+-doped NPs, the selective accumulation of exogenous electron carriers in bacteria that are lacking reducing power has been revealed for the first time. The application of Nd3+-doped NPs as biolabels in bacteria would provide new opportunities for further unravelling the role of exogenous electron carriers in anaerobic digestion.Near-infrared (NIR) luminescent Nd3+-doped nanoparticles (NPs) have attracted considerable attention in bioimaging and biodetection. Here, we demonstrate sub-6 nm NaGdF4:Nd3+,Fe3+ NPs as luminescent biolabels of hemin molecules that act as the exogenous electron carriers in microbial communities. Contrary to the severe quenching of the visible luminescence for either upconverting or downconverting NPs, the Nd3+-doped NPs show superior properties in avoiding the optical absorption of hemin within the UV and visible spectral regions. A detailed examination showed that the Nd3+-doped NPs exhibit no obvious toxic effects on the microbial communities and show scarce influence on the characteristics of labeled hemin molecules in enhancing the reducing power of the fermentation system. More importantly, by

  12. DNA translocation through small channels and pores from molecular models. Hydrodynamic, electrostatic, and hybridization considerations.

    NASA Astrophysics Data System (ADS)

    de Pablo, Juan

    2009-03-01

    The flow and translocation of long DNA molecules are of considerable applied and fundamental interest. Design of effective genomic devices requires control of molecular shape and positioning at the level of microns and nanometers, and understanding the manner in which DNA is packaged into small channels and cavities is of interest to biology and medicine. This presentation will present an overview of hierarchical models and computational approaches developed by our research group to investigate the effects of confinement, hydrodynamic interactions, and salt concentration, on the structure and properties of DNA, both at equilibrium and beyond equilibrium. The talk will include a discussion of coarse grain descriptions of the flow of DNA in microfluidic and nanofluidic channels over multiple length and time scales, and a discussion of emerging, detailed models that are capable of describing melting and rehybridization at the single nucleotide level, as well as the packaging of DNA into viral capsids and small pores.

  13. Small-angle X-ray scattering method to characterize molecular interactions: Proof of concept.

    PubMed

    Allec, Nicholas; Choi, Mina; Yesupriya, Nikhil; Szychowski, Brian; White, Michael R; Kann, Maricel G; Garcin, Elsa D; Daniel, Marie-Christine; Badano, Aldo

    2015-01-01

    Characterizing biomolecular interactions is crucial to the understanding of biological processes. Existing characterization methods have low spatial resolution, poor specificity, and some lack the capability for deep tissue imaging. We describe a novel technique that relies on small-angle X-ray scattering signatures from high-contrast molecular probes that correlate with the presence of biomolecular interactions. We describe a proof-of-concept study that uses a model system consisting of mixtures of monomer solutions of gold nanoparticles (GNPs) as the non-interacting species and solutions of GNP dimers linked with an organic molecule (dimethyl suberimidate) as the interacting species. We report estimates of the interaction fraction obtained with the proposed small-angle X-ray scattering characterization method exhibiting strong correlation with the known relative concentration of interacting and non-interacting species. PMID:26160052

  14. Investigating molecular interactions and surface morphology of wax-doped asphaltenes.

    PubMed

    Pahlavan, Farideh; Mousavi, Masoumeh; Hung, Albert; Fini, Ellie H

    2016-04-01

    The nature and origin of bee-like microstructures (bees) in asphalt binders and their impact on asphalt oxidation have been the subject of extensive discussions in recent years. While several studies refer to the bees as solely surface features, some others consider them to be bulk microcrystalline components that are formed due to co-precipitation of wax and asphaltene molecules. In this study, we use a rigorous theoretical and experimental approach to investigate the interplay of asphalt components (mainly asphaltene and wax) and their impact on bee formation. In the theoretical section, quantum-mechanical calculations using density functional theory (DFT) are used to evaluate the strength of interactions between asphaltene unit sheets in the presence and absence of a wax component, as well as the mutual interactions between asphaltene molecules (monomers and dimers) and paraffin wax. The results of this section reveal that paraffin waxes not only do not reinforce the interaction between the asphaltene unit sheets, they destabilize asphaltene assembly and dimerization. AIM (Atom in Molecules) analysis shows the destabilizing effect of wax on asphaltene assembly as a reduction in the number of cage and bond critical points between asphaltenes. This destabilization effect among interacting systems (asphaltene-asphaltene and wax-asphaltene) does not support the hypothesis that interaction between paraffin waxes and non-wax components, such as asphaltene, is responsible for their co-precipitation and bee formation. To further examine the effect of wax component on asphalt microstructure experimentally, we used atomic force microscopy (AFM) to study the surface morphology of an asphalt sample doped with 1% to 25% paraffin wax. In agreement with the conclusions drawn from the DFT approach, our experiments indicate that paraffin wax tends to crystallize separately and form lamellar paraffin wax crystal inclusions with 10 nm thickness. Moreover, the addition of 3% wax

  15. Molecular dynamics simulations of interfacial interactions between small nanoparticles during diffusion-limited aggregation

    NASA Astrophysics Data System (ADS)

    Lu, Jing; Liu, Dongmei; Yang, Xiaonan; Zhao, Ying; Liu, Haixing; Tang, Huan; Cui, Fuyi

    2015-12-01

    Due to the limitations of experimental methods at the atomic level, research on the aggregation of small nanoparticles (D < 5 nm) in aqueous solutions is quite rare. The aggregation of small nanoparticles in aqueous solutions is very different than that of normal sized nanoparticles. The interfacial interactions play a dominant role in the aggregation of small nanoparticles. In this paper, molecular dynamics simulations, which can explore the microscopic behavior of nanoparticles during the diffusion-limited aggregation at an atomic level, were employed to reveal the aggregation mechanism of small nanoparticles in aqueous solutions. First, the aggregation processes and aggregate structure were depicted. Second, the particle-particle interaction and surface diffusion of nanoparticles during aggregation were investigated. Third, the water-mediated interactions during aggregation were ascertained. The results indicate that the aggregation of nanoparticle in aqueous solutions is affected by particle size. The strong particle-particle interaction and high surface diffusion result in the formation of particle-particle bonds of 2 nm TiO2 nanoparticles, and the water-mediated interaction plays an important role in the aggregation process of 3 and 4 nm TiO2 nanoparticles.

  16. Ultra-small Nd(3+)-doped nanoparticles as near-infrared luminescent biolabels of hemin in bacteria.

    PubMed

    Xi, Yonglan; Chang, Zhizhou; Ye, Xiaomei; Huang, Hongying; Huang, Yanan; Xiao, Qingbo; Lin, Hongzhen

    2016-01-21

    Near-infrared (NIR) luminescent Nd(3+)-doped nanoparticles (NPs) have attracted considerable attention in bioimaging and biodetection. Here, we demonstrate sub-6 nm NaGdF4:Nd(3+),Fe(3+) NPs as luminescent biolabels of hemin molecules that act as the exogenous electron carriers in microbial communities. Contrary to the severe quenching of the visible luminescence for either upconverting or downconverting NPs, the Nd(3+)-doped NPs show superior properties in avoiding the optical absorption of hemin within the UV and visible spectral regions. A detailed examination showed that the Nd(3+)-doped NPs exhibit no obvious toxic effects on the microbial communities and show scarce influence on the characteristics of labeled hemin molecules in enhancing the reducing power of the fermentation system. More importantly, by monitoring the NIR luminescence of Nd(3+)-doped NPs, the selective accumulation of exogenous electron carriers in bacteria that are lacking reducing power has been revealed for the first time. The application of Nd(3+)-doped NPs as biolabels in bacteria would provide new opportunities for further unravelling the role of exogenous electron carriers in anaerobic digestion. PMID:26676549

  17. Molecular characterisation of the small GTPase CDC42 in the ectomycorrhizal fungus Tuber borchii Vittad.

    PubMed

    Menotta, M; Amicucci, A; Basili, G; Rivero, F; Polidori, E; Sisti, D; Stocchi, V

    2007-01-01

    The small GTPase CDC42 is ubiquitously expressed in eukaryotes, where it participates in the regulation of the cytoskeleton and a wide range of cellular processes, including cytokinesis, gene expression, cell cycle progression, apoptosis, and tumorigenesis. As very little is known on the molecular level about mycorrhizal morphogenesis and development and these events depend on a tightly regulated reorganisation of the cytoskeleton network in filamentous fungi, we focused on the molecular characterisation of the cdc42 gene in Tuber borchii Vittad., an ascomycetous hypogeous fungus forming ectomycorrhizae. The entire gene was isolated from a T. borchii cDNA library and Southern blot analyses showed that only one copy of cdc42 is present in the T. borchii genome. The predicted amino acid sequence is very similar to those of other known small GTPases and the similar domain structures suggest a similar function. Real-time PCR analyses revealed an increased expression of Tbcdc42 during the phase preparative to the instauration of symbiosis, in particular after stimulation with root exudate extracts. Immunolocalisation experiments revealed an accumulation of CDC42 in the apical tips of the growing hyphae. When a constitutively active Tbcdc42 mutant was expressed in Saccharomyces cerevisiae, morphological changes typical of pseudohyphal growth were observed. Our results suggest a fundamental role of CDC42 in cell polarity development in T. borchii. PMID:17762910

  18. Ultrastructural and Molecular Changes in the Developing Small Intestine of the Toad Bufo regularis

    PubMed Central

    Sakr, S. A.; Badawy, G. M.; El-Borm, H. T.

    2014-01-01

    The ontogenetic development of the small intestine of the toad Bufo regularis was investigated using twofold approaches, namely, ultrastructural and molecular. The former has been done using transmission electron microscope and utilizing the developmental stages 42, 50, 55, 60, 63, and 66. The most prominent ultrastructural changes were recorded at stage 60 and were more evident at stage 63. These included the appearance of apoptotic bodies/nuclei within the larval epithelium, the presence of macrophages, swollen mitochondria, distorted rough endoplasmic reticulum, chromatin condensation, and irregular nuclear envelop, and the presence of large vacuoles and lysosomes. The molecular investigation involved examining DNA content and fragmentation. The results showed that the DNA content decreased significantly during the metamorphic stages 60 and 63 compared with both larval (50 and 55) and postmetamorphic (66) stages. The metamorphic stages (60 and 63) displayed extensive DNA laddering compared with stages 50, 55, and 66. The percentage of DNA damage was 0.00%, 12.91%, 57.26%, 45.48%, and 4.43% for the developmental stages 50, 55, 60, 63, and 66, respectively. In conclusion, the recorded remodeling of the small intestine represents a model for clarifying the mechanism whereby cell death and proliferation are controlled. PMID:24715821

  19. Pressure Denaturation of Staphylococcal Nuclease Studied by Neutron Small-Angle Scattering and Molecular Simulation

    PubMed Central

    Paliwal, Amit; Asthagiri, Dilipkumar; Bossev, Dobrin P.; Paulaitis, Michael E.

    2004-01-01

    We studied the pressure-induced folding/unfolding transition of staphylococcal nuclease (SN) over a pressure range of ∼1–3 kilobars at 25°C by small-angle neutron scattering and molecular dynamics simulations. We find that applying pressure leads to a twofold increase in the radius of gyration derived from the small-angle neutron scattering spectra, and P(r), the pair distance distribution function, broadens and shows a transition from a unimodal to a bimodal distribution as the protein unfolds. The results indicate that the globular structure of SN is retained across the folding/unfolding transition although this structure is less compact and elongated relative to the native structure. Pressure-induced unfolding is initiated in the molecular dynamics simulations by inserting water molecules into the protein interior and applying pressure. The P(r) calculated from these simulations likewise broadens and shows a similar unimodal-to-bimodal transition with increasing pressure. The simulations also reveal that the bimodal P(r) for the pressure-unfolded state arises as the protein expands and forms two subdomains that effectively diffuse apart during initial stages of unfolding. Hydrophobic contact maps derived from the simulations show that water insertions into the protein interior and the application of pressure together destabilize hydrophobic contacts between these two subdomains. The findings support a mechanism for the pressure-induced unfolding of SN in which water penetration into the hydrophobic core plays a central role. PMID:15347583

  20. Molecular approaches to p- and n-nanoscale doping of Ge 1-ySn y semiconductors: Structural, electrical and transport properties

    NASA Astrophysics Data System (ADS)

    Xie, Junqi; Tolle, J.; D'Costa, V. R.; Weng, C.; Chizmeshya, A. V. G.; Menendez, J.; Kouvetakis, J.

    2009-08-01

    We report the development of practical doping protocols via designer molecular sources to create n- and p-type doped Ge 1-ySn y layers grown directly upon Si(1 0 0). These materials will have applications in the fabrication of advanced PIN devices that are intended to extend the infrared optical response beyond that of Ge by utilizing the Sn composition as an additional design parameter. Highly controlled and efficient n-doping of single-layer structures is achieved using custom built P(GeH 3) 3 and As(GeH 3) 3, precursors containing preformed Ge-As and Ge-P near-tetrahedral bonding arrangements compatible with the structure of the host Ge-Sn lattice. Facile substitution and complete activation of the P and As atoms at levels ˜10 17-10 19 cm -3 is obtained via in situ depositions at low temperatures (350 °C). Acceptor doping is readily achieved using conventional diborane yielding carrier concentrations between 10 17-10 19 cm -3 under similar growth conditions. Full activation of the as-grown dopant concentrations is demonstrated by combined SIMS and Hall experiments, and corroborated using a contactless spectroscopic ellipsometry approach. RTA processing of the samples leads to a significant increase in carrier mobility comparable to that of bulk Ge containing similar doping levels. The alloy scattering contribution appears to be negligible for electron carrier concentrations beyond 10 19 cm -3 in n-type samples and hole concentrations beyond 10 18 cm -3 in p-type samples. A comparative study using the classical lower-order hydrides PH 3 and AsH 3 produced n-doped films with carrier densities (up to 9 × 10 19 cm -3) similar to those afforded by P(GeH 3) 3 and As(GeH 3) 3. However, early results indicate that the simpler PH 3 and AsH 3 sources yield materials with inferior morphology and microstructure. Calculations of surface energetics using bond enthalpies suggest that the latter massive compounds bind to the surface via strong Ge-Ge bonds and likely act as

  1. Gene expression profiles of small-cell lung cancers: molecular signatures of lung cancer.

    PubMed

    Taniwaki, Masaya; Daigo, Yataro; Ishikawa, Nobuhisa; Takano, Atsushi; Tsunoda, Tatsuhiko; Yasui, Wataru; Inai, Kouki; Kohno, Nobuoki; Nakamura, Yusuke

    2006-09-01

    To characterize the molecular mechanisms involved in the carcinogenesis and progression of small-cell lung cancer (SCLC) and identify molecules to be applied as novel diagnostic markers and/or for development of molecular-targeted drugs, we applied cDNA microarray profile analysis coupled with purification of cancer cells by laser-microbeam microdissection (LMM). Expression profiles of 32,256 genes in 15 SCLCs identified 252 genes that were commonly up-regulated and 851 transcripts that were down-regulated in SCLC cells compared with non-cancerous lung tissue cells. An unsupervised clustering algorithm applied to the expression data easily distinguished SCLC from the other major histological type of non-small cell lung cancer (NSCLC) and identified 475 genes that may represent distinct molecular features of each of the two histological types. In particular, SCLC was characterized by altered expression of genes related to neuroendocrine cell differentiation and/or growth such as ASCL1, NRCAM, and INSM1. We also identified 68 genes that were abundantly expressed both in advanced SCLCs and advanced adenocarcinomas (ADCs), both of which had been obtained from patients with extensive chemotherapy treatment. Some of them are known to be transcription factors and/or gene expression regulators such as TAF5L, TFCP2L4, PHF20, LMO4, TCF20, RFX2, and DKFZp547I048 as well as those encoding nucleotide-binding proteins such as C9orf76, EHD3, and GIMAP4. Our data provide valuable information for better understanding of lung carcinogenesis and chemoresistance. PMID:16865272

  2. Detection of Free Radicals in Vitamin E-doped Ultra-High Molecular Weight Polyethylene

    NASA Astrophysics Data System (ADS)

    Walters, Benjamin

    2007-11-01

    Free-radical-induced oxidation of ultra-high molecular weight polyethylene (UHMWPE) liners of the artificial hip- or knee-joint adversely affects the performance of the total joint. [1] To combat oxidation, vitamin E is added to UHMWPE as an antioxidant. [2] In this study, we use 10% by wt. vitamin E (alpha-tocopherol) in UHMWPE powder. Free radicals are produced by irradiating test samples with x-rays and detected using an X-band electron spin resonance (ESR) spectrometer. Test samples for this study are: 1. vitamin E-UHMWPE mixed before irradiation; 2. non-irradiated vitamin E mixed with irradiated UHMWPE; 3. irradiated vitamin E; and 4. irradiated UHMWPE (control). ESR spectra are recorded as a function of time for more than two weeks. While control shows the presence of alkyl/allyl/polyenyl radicals, the vitamin E-mixed powder presents additional signals in the spectrum due to tocopheroxyl radicals. Analyses of the preliminary ESR data will be presented. References: [1] M.S. Jahan et al., Biomed. Mater. Res. 25 (1991) 1005. [2] N. Shibata et al., J. Biomed. Sci. Eng., 1 (2006) 107.

  3. Molecularly imprinted polymer doped with Hectorite for selective recognition of sinomenine hydrochloride.

    PubMed

    Zhang, W; Fu, H L; Li, X Y; Zhang, H; Wang, N; Li, W; Zhang, X X

    2016-01-01

    In this work, a new and facile method was introduced to prepare molecularly imprinted polymers (MIPs) based on nano clay hectorite (Hec) for sinomenine hydrochloride (SM) analysis. Hec was firstly dissolved in distilled water in order to swell adequately, followed by a common precipitation polymerization with SM as the template, methacrylic acid as monomer, ethylene glycol dimethacrylate as a crosslinker and 2,2-azobisisobutyronitrile as an initiator. Hec@SM-MIPs were characterized by Fourier transform infrared spectrometer, transmission electron microscopy, scanning electron microscopy, energy dispersive X-ray spectroscopy and X-ray diffraction. The maximum binding capacity of Hec@SM-MIPs, SM-MIPs and non-imprinted polymers (NIPs) (Hec@NIPs) was 57.4, 16.8 and 11.6 mg/g, respectively. The reason for this result may be that Hec@SM-MIPs have more binding sites and imprinted cavities for template molecule. Equilibrium data were described by the Langmuir and Freundlich isotherm models. The results showed that the Hec@SM-MIPs adsorption data correlated better with the Langmuir equation than the Freundlich equation under the studied concentration range. In vitro drug release experiment, Hec@SM-MIPs have a better ability to control SM release than SM-MIPs. Therefore, Hec@SM-MIPs were successfully applied to extraction of SM and used as the materials for drug delivery system. PMID:26614052

  4. Photodiode properties of molecular beam epitaxial InSb on a heavily doped substrate

    NASA Astrophysics Data System (ADS)

    Sun, Weiguo; Fan, Huitao; Peng, Zhenyu; Zhang, Liang; Zhang, Xiaolei; Zhang, Lei; Lu, Zhengxiong; Si, Junjie; Emelyanov, E.; Putyato, M.; Semyagin, B.; Pchelyakov, O.; Preobrazhenskii, V.

    2014-01-01

    Photodiodes of InSb were fabricated on an epitaxial layer grown using molecular beam epitaxy (MBE). Thermal cleaning of the InSb (0 0 1) substrate surface, 2° towards the (1 1 1) B plane, was performed to remove the oxide. Photodiode properties of МВЕ-formed epitaxial InSb were demonstrated. Zero-bias resistance area product (R0A) measurements were taken at 80 K under room temperature background for a pixel size of 100 μm × 100 μm. Values were as high as 4.36 × 104 Ω/cm2, and the average value of R0A was 1.66 × 104 Ω/cm2. The peak response was 2.44 (A/W). The epitaxial InSb photodiodes were fabricated using the same process as bulk crystal InSb diodes with the exception of the junction formation method. These values are comparable to the properties of bulk crystal InSb photodiodes.

  5. Morphological and molecular analysis of Ornithonyssus spp. (Acari: Macronyssidae) from small terrestrial mammals in Brazil.

    PubMed

    Nieri-Bastos, Fernanda A; Labruna, Marcelo B; Marcili, Arlei; Durden, Lance A; Mendoza-Uribe, Leonardo; Barros-Battesti, Darci M

    2011-12-01

    Based on chaetotaxy of the dorsal shield, the taxonomic status of many species of Ornithonyssus has been considered invalid, resulting in the synonymy of all Brazilian Ornithonyssus from small terrestrial wild mammals into one of the following four species: Ornithonyssus bacoti (Hirst, 1913), Ornithonyssus matogrosso (Fonseca, 1954), Ornithonyssus pereirai (Fonseca, 1935) or Ornithonyssus wernecki (Fonseca, 1935). Despite the revision of this genus in 1980, including all known species worldwide, the knowledge of Ornithonyssus in Brazil has not progressed for more than 40 years. Considering the potential importance of these haematophagous mites in transmitting rickettsial disease agents to animals and humans, we have revised Ornithonyssus species collected from small mammals in Brazil by means of morphological and molecular studies. Types and other material deposited in the Acari Collection of the Instituto Butantan (IBSP) were examined in addition to recently collected specimens. Morphological and genetic analysis of the 16S rDNA mitochondrial gene revealed that small terrestrial mammals in Brazil are parasitized by six species of Ornithonyssus mites: Ornithonyssus brasiliensis (Fonseca, 1939), O. matogrosso, O. monteiroi (Fonseca, 1941), O. pereirai, O. vitzthumi (Fonseca, 1941), and O. wernecki. An illustrated key to females of the valid Brazilian species of Ornithonyssus is included, based on optical and scanning electron microscopy. PMID:21786041

  6. Dark electrochemistry and photoelectrochemistry of molecularly doped ion-exchange polymer blends

    SciTech Connect

    Crouch, A.M.; Ordonez, I.; Langford, C.H.; Lawrence, M.F.

    1988-10-20

    Ion-exchange polymer blends have been shown to produce modified electrode surfaces with high affinities for ionic reactants. The main feature of these blends is their spontaneous tendency to segregate into hydrophilic and hydrophobic domains. It is now believed that, when appropriate dye molecules are incorporated into such films and then illuminated, these systems operate under both ionic and dry electronic conduction mechanisms. The dark electrochemical measurements performed on an ion-exchange polymer containing ZnTPPS/sup 4 -/, ZnTPP, ZnPc(OPh)/sub 4/, or CuPcTS/sub 4-/, in contact with a Fe(CN)/sub 6//sup 3-/4-/ redox solution, show that the dye molecules within the film are immobile and that the high ion-exchange capability is maintained. The photoelectrochemical results obtained with the dye-loaded films indicate that electrons may be transferred from the photoexcited dyes to the polymer matrix and transported to the SnO/sub 2/ substrate electrode. The oxidized dye molecules are reduced by accepting electrons from the Fe(CN)/sub 6//sup 4 -/ species. The electronic conduction following charge separation is assumed to be intimately related to the ion-exchange polymer's tendency to segregate into hydrophilic and hydrophobic domains and also the excited-state energetics of the dye. A model which invokes the existence of large distributions of molecular ion states is proposed to explain the conduction of electrons through the hydrophobic domains of the polymer film and a detailed energy level diagram is presented to summarize the overall situation.

  7. Comparison of conventional molecularly doped polymeric photoreceptors and novel liquid-crystalline systems: charge injection and charge transport

    NASA Astrophysics Data System (ADS)

    Adam, Dieter; Swienty, Horst; Pinsler, Heinz; Lutz, Manfred; Bondkowski, Jens; Bleyl, Ingo; Haarer, Dietrich

    1997-10-01

    Charge-carrier transport and charge-carrier injection in mono-layers and two-layer photoreceptors with both "conventional", i. e., molecularly doped polymeric (MDP) transport layers and novel liquid-crystalline (LC) transport systems have been investigated by time-of-flight (TOF) experiments. As compared to the MDP materials, the LC model compounds showed a considerable potential towards high-speed xerographic application due to a charge-carrier mobility as high as 0,1 cm2/V s for the hexa(hexyltho)triphenylene (HHTT). In two-layer systems with MDP CTL, the formation of a sharp and well-defined interface between CGL and TL is impossible, a bulky intermediate layer is inevitable due to the wet-coating process. This results in a delayed charge-carrier injection due to space-charge effects originating from the intermediate layer. Two-layer systems with a LC CTL allow to investigate two novel aspects: (i) Since preparation of a LC CU is feasible in a solvent-free process, the formation of an ideal, i.e., sharp interface between CU and CGL is possible. Hence, charge-carrier injection from a well-defined interface can be studied. The results can be explained (i) by taking into account the different extrinsic charge-generation mechanisms for azo pigments (Azo) and phthalocyanine pigments and (ii) the different HOMO levels of Azo and phthalocyanine as compared to the HOMO-level of HHTT (ii) Due to the high charge carrier mobility, the LC CU is a "fast enough probe" to monitor time resolved injection phenomena.

  8. Growth of a delta-doped silicon layer by molecular beam epitaxy on a charge-coupled device for reflection-limited ultraviolet quantum efficiency

    NASA Technical Reports Server (NTRS)

    Hoenk, Michael E.; Grunthaner, Paula J.; Grunthaner, Frank J.; Terhune, R. W.; Fattahi, Masoud; Tseng, Hsin-Fu

    1992-01-01

    Low-temperature silicon molecular beam epitaxy is used to grow a delta-doped silicon layer on a fully processed charge-coupled device (CCD). The measured quantum efficiency of the delta-doped backside-thinned CCD is in agreement with the reflection limit for light incident on the back surface in the spectral range of 260-600 nm. The 2.5 nm silicon layer, grown at 450 C, contained a boron delta-layer with surface density of about 2 x 10 exp 14/sq cm. Passivation of the surface was done by steam oxidation of a nominally undoped 1.5 nm Si cap layer. The UV quantum efficiency was found to be uniform and stable with respect to thermal cycling and illumination conditions.

  9. Electrical properties of C-doped p-type GaP and GaPN grown by molecular beam epitaxy

    SciTech Connect

    Liu Zhengxin; Kawanami, Hitoshi; Sakata, Isao

    2010-01-18

    The electrical properties of C-doped p-type GaP and GaPN epilayers grown by molecular beam epitaxy using CBr{sub 4} as a doping source have been investigated. C is shown to be a relatively shallow acceptor both in GaP and GaPN, with the activation energy in the regions of 16-33 and 18-35 meV, respectively. GaP demonstrates ordinary conduction characteristics, whereas GaPN has a typical mixed conduction effect and the impurity conduction becomes dominant at low temperatures. It is conjectured that impurity conduction and ionized impurity scattering mechanisms in GaPN may be related to the inactivated C and N radicals.

  10. Molecular dynamics investigation of separation of hydrogen sulfide from acidic gas mixtures inside metal-doped graphite micropores.

    PubMed

    Huang, Pei-Hsing

    2015-09-21

    The separation of poisonous compounds from various process fluids has long been highly intractable, motivating the present study on the dynamic separation of H2S in acidic-gas-mixture-filled micropores. The molecular dynamics approach, coupled with the isothermal-isochoric ensemble, was used to model the molecular interactions and adsorption of H2S/CO2/CO/H2O mixtures inside metal-doped graphite slits. Due to the difference in the adsorption characteristics between the two distinct adsorbent materials, the metal dopant in the graphitic micropores leads to competitive adsorption, i.e. the Au and graphite walls compete to capture free adsorbates. The effects of competitive adsorption, coupled with changes in the gas temperature, concentration, constituent ratio and slit width on the constituent separation of mixtures were systematically studied. The molecule-wall binding energies calculated in this work (those of H2S, H2O and CO on Au walls and those of H2O, CO and CO2 on graphite walls) show good agreement with those obtained using density functional theory (DFT) and experimental results. The z-directional self-diffusivities (Dz) for adsorbates inside the slit ranged from 10(-9) to 10(-7) m(2) s(-1) as the temperature was increased from 10 to 500 K. The values are comparable with those for a typical microporous fluid (10(-8)-10(-9) m(2) s(-1) in a condensed phase and 10(-6)-10(-7) m(2) s(-1) in the gaseous state). The formation of H-bonding networks and hydrates of H2S is disadvantageous for the separation of mixtures. The results indicate that H2S can be efficiently separated from acidic gas mixtures onto the Au(111) surface by (i) reducing the mole fraction of H2S and H2O in the mixtures, (ii) raising the gas temperature to the high temperature limit (≥400 K), and (iii) lowering the slit width to below the threshold dimension (≤23.26 Å). PMID:26256825

  11. Molecularly targeted therapies for advanced or metastatic non-small-cell lung carcinoma

    PubMed Central

    Bayraktar, Soley; Rocha-Lima, Caio M

    2013-01-01

    Non-small-cell lung cancer (NSCLC) remains the leading cause of cancer-related death in both men and women in the United States. Platinum-based doublet chemotherapy has been a standard for patients with advanced stage disease. Improvements in overall survival and quality of life have been modest. Improved knowledge of the aberrant molecular signaling pathways found in NSCLC has led to the development of biomarkers with associated targeted therapeutics, thus changing the treatment paradigm for many NSCLC patients. In this review, we present a summary of many of the currently investigated biologic targets in NSCLC, discuss their current clinical trial status, and also discuss the potential for development of other targeted agents. PMID:23696960

  12. Transient electroluminescence dynamics in small molecular organic light-emitting diodes

    SciTech Connect

    Gan, Z; Liu, R; Shinar, R; Shinar, J

    2010-09-14

    Intriguing electroluminescence (EL) spikes, following a voltage pulse applied to small molecular OLEDs, are discussed, elucidating carrier and exciton quenching dynamics and their relation to device structure. At low temperatures, all devices exhibit spikes at {approx} 70-300 ns and {mu}s-long tails. At 295 K only those with a hole injection barrier, carrier-trapping guest-host emitting layer, and no strong hole-blocking layer exhibit the spikes. They narrow and appear earlier under post-pulse reverse bias. The spikes and tails are in agreement with a revised model of recombination of correlated charge pairs (CCPs) and initially unpaired charges. Decreased post-pulse field-induced dissociative quenching of singlet excitons and CCPs, and possibly increased post-pulse current of holes that 'turn back' toward the recombination zone after having drifted beyond it are suspected to cause the spikes amplitude, which exceeds the dc EL.

  13. Solution-Processed Small Molecular Organic Light-Emitting Devices with a Mixed Single Layer

    NASA Astrophysics Data System (ADS)

    Wang, Zhaokui; Naka, Shigeki; Okada, Hiroyuki

    2011-01-01

    We investigated the characteristics of solution-processed mixed-single-layer organic light-emitting devices (OLEDs) by mixing an electron injection material, a hole transport material, and a dopant material based on 5,6,11,12-tetraphenylnaphthacene (rubrene). The mixed-single-layer OLEDs showed better performance by optimizing the solution concentration and mixing ratio of organic materials. The performance was further improved by mixing chloroform (95 wt %) and toluene (5 wt %) as a solvent. The maximum luminance and power efficiency obtained were 12,400 cd/m2 and 1.1 lm/W, respectively. The mixed-single-layer OLEDs by solution process can be expected as an alternative route to the fabrication of small-molecular OLEDs with reduced cost of devices and avoiding the complexities of the co-evaporation of multiple organic materials in the vacuum deposition process.

  14. Small molecular phosphorescent organic light-emitting diodes using a spin-coated hole blocking layer

    NASA Astrophysics Data System (ADS)

    Zhao, Yan; Duan, Lian; Zhang, Deqiang; Hou, Liudong; Qiao, Juan; Wang, Liduo; Qiu, Yong

    2012-02-01

    Small molecular green phosphorescent organic light-emitting diodes (OLEDs) have been studied using a solution processed polyethyleneoxide (PEO) hole blocking layer (HBL) and a Cs2CO3/Al cathode. PEO is soluable in alcoholic solvents and allows the fabrication of multilayer OLEDs by successive spin-coating. The current efficiency of the optimized OLED with the PEO HBL increases from 18.8 cd/A to 32.1 cd/A, and the turn-on voltage reduces from 4.8 V to 3.4 V, compared with the device without the PEO HBL. Photovoltaic measurements indicate that the injection barrier for electron is reduced by inserting the PEO layer. X-ray photoelectron spectroscopy measurements further reveal that improvement in device performance is due to the partial penetration of Cs into the PEO layer.

  15. Skin: Major target organ of allergic reactions to small molecular weight compounds

    SciTech Connect

    Merk, Hans F. Baron, Jens M.; Neis, Mark M.; Obrigkeit, Daniela Hoeller; Karlberg, Ann-Therese

    2007-11-01

    Skin is a major target organ for allergic reactions to small molecular weight compounds. Drug allergic reactions may be life-threatening such as in the case of anaphylactic reactions or bullous drug reactions and occur in about 5% of all hospitalized patients. Allergic contact dermatitis has an enormous influence on the social life of the patient because it is the most frequent reason for occupational skin diseases and the treatment and prevention of this disease cost approximately Euro 3 billion per year in Germany. The different proposed pathophysiological pathways leading to a drug eruption are discussed in this paper. All major enzymes which are involved in the metabolism of xenobiotica were shown to be present in skin. Evidence supporting the role of metabolism in the development of drug allergy and allergic contact dermatitis is demonstrated in the example of sulphonamides and fragrances.

  16. Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars.

    PubMed

    Fernandez-Castanon, J; Bomboi, F; Rovigatti, L; Zanatta, M; Paciaroni, A; Comez, L; Porcar, L; Jafta, C J; Fadda, G C; Bellini, T; Sciortino, F

    2016-08-28

    DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation. PMID:27586949

  17. Small Molecule Activators of the Heat Shock Response: Chemical Properties, Molecular Targets, and Therapeutic Promise

    PubMed Central

    West, James D.; Wang, Yanyu; Morano, Kevin A.

    2012-01-01

    All cells have developed various mechanisms to respond and adapt to a variety of environmental challenges, including stresses that damage cellular proteins. One such response, the heat shock response (HSR), leads to the transcriptional activation of a family of molecular chaperone proteins that promote proper folding or clearance of damaged proteins within the cytosol. In addition to its role in protection against acute insults, the HSR also regulates lifespan and protects against protein misfolding that is associated with degenerative diseases of aging. As a result, identifying pharmacological regulators of the HSR has become an active area of research in recent years. Here, we review progress made in identifying small molecule activators of the HSR, what cellular targets these compounds interact with to drive response activation, and how such molecules may ultimately be employed to delay or reverse protein misfolding events that contribute to a number of diseases. PMID:22799889

  18. Molecular conformations of triton X 114 in the presence of a small amount of water

    NASA Astrophysics Data System (ADS)

    Zheliaskova, A.; Blinc, R.; Zupancic, I.; Sepe, A.; Derzhanski, A.

    1989-04-01

    The viscosity of the binary system Triton X 114-water and the self-diffusion of the detergent molecules of Triton X 114 have been determined experimentally in the region of small water concentrations (0-10 wt% of water). The temperature was varied from 10 to 50°C in steps of 5°C. The self-diffusion was measured by means of the NMR method. The viscosity of the samples was determined by an efflux viscosimeter. A deviation of the experimentally obtained temperature trend of the viscosity and of the molecular mobility from the theoretical expected exponential dependence was found. This may be due to the building of dimers from the detergent molecules, whose number increases in the low temperature interval.

  19. New molecular targeted therapies for advanced non-small-cell lung cancer

    PubMed Central

    Méndez, Míriam; Custodio, Ana; Provencio, Mariano

    2011-01-01

    Non-small-cell lung cancer (NSCLC) is a uniformly fatal disease and most patients will present with advanced stage. Treatment outcomes remain unsatisfactory, with low long-term survival rates. Standard treatment, such as palliative chemotherapy and radiotherapy, offers a median survival not exceeding 1 year. Hence, considerable efforts have started to be made in order to identify new biological agents which may safely and effectively be administered to advanced NSCLC patients. Two cancer cell pathways in particular have been exploited, the epidermal growth factor receptor (EGFR) and the vascular endothelial growth factor receptor (VEGFR) pathways. However, novel targeted therapies that interfere with other dysregulated pathways in lung cancer are already in the clinic. This review outlines the most promising research approaches to the treatment of NSCLC, discussed according to the specific molecular pathway targeted. PMID:22263060

  20. Toxoplasma gondii in free-ranging wild small felids from Brazil: molecular detection and genotypic characterization.

    PubMed

    Cañón-Franco, W A; Araújo, F A P; López-Orozco, N; Jardim, M M A; Keid, L B; Dalla-Rosa, C; Cabral, A D; Pena, H F J; Gennari, S M

    2013-11-01

    Brazil harbors the largest number of wild Neotropical felid species, with ten of the twelve species recorded in the American continent. Although these animals are considered to be definitive hosts for Toxoplasma gondii, there are few descriptions of the parasite in these species. Here, we performed a molecular detection of T. gondii by amplification of the marker ITS-1 from tissue samples obtained from 90 free-ranging wild small Neotropical felids from Rio Grande do Sul - Brazil. Of the sampled animals, 34.4% (n=31) were positive including the species Puma yagouaroundi - jaguarondi (9/22), Leopardus geoffroyi - Geoffroy's cat (6/22), Leopardus tigrinus - oncilla (8/28), Leopardus wiedii - margay (6/10), Leopardus pardalis - ocelot (1/1) and Leopardus colocolo - Pampas cat (1/7). Toxoplasma DNA was detected with a frequency of 14.6% (63/433) in primary samples of tongue (16/56), brain (8/43), skeletal muscle (15/83), heart (7/63), diaphragm (3/56), vitreous humor (2/44), eye muscle (6/44) and eyeball (6/44). Multilocus PCR-RFLP genotyping of eleven small Neotropical felids using the molecular markers SAG1, 5'3'SAG2, alt. SAG2, SAG3, BTUB, GRA6, c22-8, c29-2, L358, PK1, Apico and CS3 allowed the partial characterization of eight genotypes. We fully characterized two new genotypes that have not been described previously in Brazil (Lw#31Tn from L. wiedii and Py#21Sm from P. yagouaroundi) and one genotype Py#56Br from P. yagouaroundi that has been described previously in isolates from cats, dogs and capybaras from São Paulo state. This study constitutes the first detection and genotypic characterization of T. gondii in free-ranging felids in Brazil, demonstrating the occurrence of the parasite in wild populations and suggesting its potential transmissibility to humans and other domestic and wild animals. PMID:23932730

  1. All-optical anatomical co-registration for molecular imaging of small animals using dynamic contrast

    NASA Astrophysics Data System (ADS)

    Hillman, Elizabeth M. C.; Moore, Anna

    2007-09-01

    Optical molecular imaging in small animals harnesses the power of highly specific and biocompatible contrast agents for drug development and disease research. However, the widespread adoption of in vivo optical imaging has been inhibited by its inability to clearly resolve and identify targeted internal organs. Optical tomography and combined X-ray and micro-computed tomography (micro-CT) approaches developed to address this problem are generally expensive, complex or incapable of true anatomical co-registration. Here, we present a remarkably simple all-optical method that can generate co-registered anatomical maps of a mouse's internal organs, while also acquiring in vivo molecular imaging data. The technique uses a time series of images acquired after injection of an inert dye. Differences in the dye's in vivo biodistribution dynamics allow precise delineation and identification of major organs. Such co-registered anatomical maps permit longitudinal organ identification irrespective of repositioning or weight gain, thereby promising greatly improved accuracy and versatility for studies of orthotopic disease, diagnostics and therapies.

  2. Development of molecularly targeted agents and immunotherapies in small cell lung cancer.

    PubMed

    Sharp, Adam; Bhosle, Jaishree; Abdelraouf, Fatma; Popat, Sanjay; O'Brien, Mary; Yap, Timothy A

    2016-06-01

    Small cell lung cancer (SCLC) is a smoking-induced malignancy with multiple toxin-associated mutations, which accounts for 15% of all lung cancers. It remains a clinical challenge with a rapid doubling time, early dissemination and poor prognosis. Despite multiple clinical trials in SCLC, platinum-based chemotherapy remains the mainstay of treatment in the first line advanced disease setting; good initial responses are nevertheless inevitably followed by disease relapse and survival ultimately remains poor. There are currently no molecularly targeted agents licenced for use in SCLC. Advances in sequencing the cancer genome and other high-throughput profiling technologies have identified aberrant pathways and mechanisms implicated in SCLC development and progression. Novel anti-tumour therapeutics that impact these putative targets are now being developed and investigated in SCLC. In this review, we discuss novel anti-tumour agents assessed in SCLC with reference to the complex molecular mechanisms implicated in SCLC development and progression. We focus on novel DNA damage response inhibitors, immune checkpoint modulators and antibody-drug conjugates that have shown promise in SCLC, and which may potentially transform treatment strategies in this disease. Finally, we envision the future management of SCLC and propose a biomarker-driven translational treatment paradigm for SCLC that incorporates next generation sequencing studies with patient tumours, circulating plasma DNA and functional imaging. Such modern strategies have the potential to transform the management and improve patient outcomes in SCLC. PMID:27060747

  3. Molecular dynamics of glycine ions in alanine doped TGS single crystal as probed by polarized laser raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Bajpai, P. K.; Verma, A. L.

    2012-10-01

    Polarized Raman spectra of pure and alanine doped tri-glycine sulfate (TGS) single crystals at 12 K in different scattering geometries are analyzed. Sub species modes due to three crystallographically distinguishable glycine ions G (I), G (II) and G (III) are assigned. It is observed that alanine doping does not change the crystalline field and acts as local perturbation only. The major changes due to doping are observed in the relative intensities of different modes; most of the modes associated with G (I) and SO42- ions show reversal behavior in relative intensity at high doping concentration. The observed spectral changes are analyzed in terms of reorientation of G (I) ions with sub species modes of G (II)/ G (III) following the reorientation due to complex hydrogen bonding network.

  4. Hydrogenation of undoped and nitrogen doped CdTe and ZnSe grown by molecular beam epitaxy

    SciTech Connect

    Hirsch, L.S.; Setzler, S.D.; Ptak, A.J.; Giles, N.C.; Myers, T.H.

    1998-12-31

    Hydrogen incorporation in both undoped and nitrogen-doped CdTe and ZnSe is investigated. Evidence for a strong nitrogen-hydrogen interaction is presented. Preliminary data indicate that the growth of CdTe and ZnSe under an atomic hydrogen flux results in a significant concentration of paramagnetic defects possibly accompanied by enhanced auto-doping from residual impurities.

  5. Ultrahigh Density Array of Vertically Aligned Small-molecular Organic Nanowires on Arbitrary Substrates

    PubMed Central

    Starko-Bowes, Ryan; Pramanik, Sandipan

    2013-01-01

    In recent years π-conjugated organic semiconductors have emerged as the active material in a number of diverse applications including large-area, low-cost displays, photovoltaics, printable and flexible electronics and organic spin valves. Organics allow (a) low-cost, low-temperature processing and (b) molecular-level design of electronic, optical and spin transport characteristics. Such features are not readily available for mainstream inorganic semiconductors, which have enabled organics to carve a niche in the silicon-dominated electronics market. The first generation of organic-based devices has focused on thin film geometries, grown by physical vapor deposition or solution processing. However, it has been realized that organic nanostructures can be used to enhance performance of above-mentioned applications and significant effort has been invested in exploring methods for organic nanostructure fabrication. A particularly interesting class of organic nanostructures is the one in which vertically oriented organic nanowires, nanorods or nanotubes are organized in a well-regimented, high-density array. Such structures are highly versatile and are ideal morphological architectures for various applications such as chemical sensors, split-dipole nanoantennas, photovoltaic devices with radially heterostructured "core-shell" nanowires, and memory devices with a cross-point geometry. Such architecture is generally realized by a template-directed approach. In the past this method has been used to grow metal and inorganic semiconductor nanowire arrays. More recently π-conjugated polymer nanowires have been grown within nanoporous templates. However, these approaches have had limited success in growing nanowires of technologically important π-conjugated small molecular weight organics, such as tris-8-hydroxyquinoline aluminum (Alq3), rubrene and methanofullerenes, which are commonly used in diverse areas including organic displays, photovoltaics, thin film transistors

  6. The Molecular Nature of Very Small Embryonic-Like Stem Cells in Adult Tissues

    PubMed Central

    Kim, YongHwan; Jeong, Jaeho; Kang, Hyunsook; Lim, Jisun; Heo, Jinbeom; Ratajczak, Janina; Ratajczak, Mariusz Z.; Shin, Dong-Myung

    2014-01-01

    Pluripotent stem cells (PSCs) have been considered as the most important cells in regenerative medicine as they are able to differentiate into all types of cells in the human body. PSCs have been established from several sources of embryo tissue or by reprogramming of terminally differentiated adult tissue by transduction of so-called Yamanaka factors (Oct4, Sox2, Klf4, and cMyc). Interestingly, accumulating evidence has demonstrated the residence of PSCs in adult tissue and with the ability to differentiate into multiple types of tissue-committed stem cells (TCSCs). We also recently demonstrated that a population of pluripotent Oct4+ SSEA-1+Sca-1+Lin−CD45− very small embryonic-like stem cells (VSELs) resides in the adult murine bone marrow (BM) and in other murine tissue. These very small (∼3–6 μm) cells express pluripotent markers such as Oct4, Nanog, and SSEA-1. VSELs could be specified into several tissue-residing TCSCs in response to tissue/organ injury, and thus suggesting that these cells have a physiological role in the rejuvenation of a pool of TCSCs under steady-state conditions. In this review article, we discuss the molecular nature of the rare population of VSELs which have a crucial role in regulating the pluripotency, proliferation, differentiation, and aging of these cells. PMID:25473442

  7. 1,8-Naphthalimide-Based Planar Small Molecular Acceptor for Organic Solar Cells.

    PubMed

    Zhang, Jicheng; Zhang, Xuejuan; Xiao, Hongmei; Li, Guangwu; Liu, Yahui; Li, Cuihong; Huang, Hui; Chen, Xuebo; Bo, Zhishan

    2016-03-01

    Four small molecular acceptors (SM1-4) comprising a central benzene core, two thiophene bridges and two 1,8-naphthalimide (NI) terminal groups were designed and synthesized by direct C-H activation. SM1 has a planar chemical structure and forms H-aggregation as films. By attachment of different substituents on the central benzene ring, the dihedral angles between the two NI end groups of SM1-4 gradually increased, leading to a gradual decrease of planarity. SM1-4 all possess a high-lying LUMO level, matching with wide band gap (WBG) polymer donors which usually have a high-lying LUMO level. When used in OSCs, devices based on SM1 and WBG donor PCDTBT-C12 gave higher electron mobility, superior film morphology and better photovoltaic performance. After optimization, a PCE of 2.78% with a V(oc) of 1.04 V was achieved for SM1 based devices, which is among the highest PCEs with a V(oc) higher than 1 V. Our results have demonstrated that NI based planar small molecules are potential acceptors for WBG polymer based OSCs. PMID:26845638

  8. Predicting Molecular Targets for Small-Molecule Drugs with a Ligand-Based Interaction Fingerprint Approach.

    PubMed

    Cao, Ran; Wang, Yanli

    2016-06-20

    The computational prediction of molecular targets for small-molecule drugs remains a great challenge. Herein we describe a ligand-based interaction fingerprint (LIFt) approach for target prediction. Together with physics-based docking and sampling methods, we assessed the performance systematically by modeling the polypharmacology of 12 kinase inhibitors in three stages. First, we examined the capacity of this approach to differentiate true targets from false targets with the promiscuous binder staurosporine, based on native complex structures. Second, we performed large-scale profiling of kinase selectivity on the clinical drug sunitinib by means of computational simulation. Third, we extended the study beyond kinases by modeling the cross-inhibition of bromodomain-containing protein 4 (BRD4) for 10 well-established kinase inhibitors. On this basis, we made prospective predictions by exploring new kinase targets for the anticancer drug candidate TN-16, originally known as a colchicine site binder and microtubule disruptor. As a result, p38α was highlighted from a panel of 187 different kinases. Encouragingly, our prediction was validated by an in vitro kinase assay, which showed TN-16 as a low-micromolar p38α inhibitor. Collectively, our results suggest the promise of the LIFt approach in predicting potential targets for small-molecule drugs. PMID:26222196

  9. A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices

    SciTech Connect

    Welch, Gregory C.; Perez, Louis A.; Hoven, Corey V.; Zhang, Yuan; Dang, Xuan-Dung; Sharenko, Alexander; Toney, Michael F.; Kramer, Edward J.; Nguyen, Thuc-Quyen; Bazan, Guillermo C.

    2011-07-22

    We report on the design, synthesis and characterization of light harvesting small molecules for use in solution-processed small molecule bulk heterojunction (SM-BHJ) solar cell devices. These molecular materials are based upon an acceptor/donor/acceptor (A/D/A) core with donor endcapping units. Utilization of a dithieno(3,2-b;2',3'-d)silole (DTS) donor and pyridal[2,1,3]thiadiazole (PT) acceptor leads to strong charge transfer characteristics, resulting in broad optical absorption spectra extending well beyond 700 nm. SM-BHJ solar cell devices fabricated with the specific example 5,5'-bis{7-(4-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine}-3,3'-di-2-ethylhexylsilylene-2,2'-bithiophene (6) as the donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor component showed short circuit currents above -10 mA cm-2 and power conversion efficiencies (PCEs) over 3%. Thermal processing is a critical factor in obtaining favorable active layer morphologies and high PCE values. A combination of UV-visible spectroscopy, conductive and photo-conductive atomic force microscopies, dynamic secondary mass ion spectrometry (DSIMS), and grazing incident wide angle X-ray scattering (GIWAXS) experiments were carried out to characterize how thermal treatment influences the active layer structure and organization.

  10. Molecular breast imaging: advantages and limitations of a scintimammographic technique in patients with small breast tumors.

    PubMed

    O'Connor, Michael K; Phillips, Stephen W; Hruska, Carrie B; Rhodes, Deborah J; Collins, Douglas A

    2007-01-01

    Preliminary studies from our laboratory showed that molecular breast imaging (MBI) can reliably detect tumors <2 cm in diameter. This study extends our work to a larger patient population and examines the technical factors that influence the ability of MBI to detect small breast tumors. Following injection of 740 MBq Tc-99m sestamibi, MBI was performed on 100 patients scheduled for biopsy of a lesion suspicious for malignancy that measured <2 cm on mammography or sonography. Using a small field of view gamma camera, patients were imaged in the standard mammographic views using light pain-free compression. Subjective discomfort, breast thickness, the amount of breast tissue in the detector field of view, and breast counts per unit area were measured and recorded. Follow-up was obtained in 99 patients; 53 patients had 67 malignant tumors confirmed at surgery. Of these, 57 of 67 were detected by MBI (sensitivity 85%). Sensitivity was 29%, 86%, and 97% for tumors <5, 6-10, and > or =11 mm in diameter, respectively. In seven patients, MBI identified eight additional mammographically occult tumors. Of 47 patients with no evidence of cancer at biopsy or surgery, there were 36 true negative and 11 false positive scans on MBI. MBI has potential for the regular detection of malignant breast tumors less than 2 cm in diameter. Work in progress to optimize the imaging parameters and technique may further improve sensitivity and specificity. PMID:17214787