Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS2 Sheet

We present a computational study on the impact of line defects on the electronic properties of monolayer MoS2. Four different kinds of line defects with Mo and S as the bridging atoms, consistent with recent theoretical and experimental observations, are considered herein. We employ the density functional tight-binding (DFTB) method with a Slater-Koster-type DFTB-CP2K basis set for evaluating the material properties of perfect and the various defective MoS2 sheets. The transmission spectra are computed with a DFTB-non-equilibrium Green's function formalism. We also perform a detailed analysis of the carrier transmission pathways under a small bias and investigate the phase of the transmission eigenstates of the defective MoS2 sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS2 sheets in the presence of line defects as compared to that for the perfect sheet.

Transport studies on La0.8-xPr0.2SrxMnO3 manganite films

In this communication, we report the results of the studies on structural, microstructural, transport and magnetotransport behavior of L0.8-xPr0.2SrxMnO3 (LPSMO) (x=0.1, 0.2 and 0.3) manganite films grown on (100) single crystalline SrTiO3 (STO) substrate using low cost chemical solution deposition (CSD) method. Films with similar compositions were also grown using sophisticated pulsed laser deposition (PLD) technique and results of structural and transport studies obtained for CSD grown films were compared with PLD grown films. Structural studies show that all the CSD and PLD grown films possess single crystalline nature with compressive and tensile strain, respectively. Surface morphology, studied using atomic force microscope (AFM), reveals the island like grain morphology in CSD grown films while PLD grown films possess smooth film surfaces. Carrier density dependent transport properties of the films have been discussed in the context of zener double exchange (ZDE) mechanism. Lower resistivity and higher transition temperature (T-p) observed in CSD grown films as compared to PLD grown films have been discussed in the light of structural strain and surface morphology of the films. Various models and mechanisms have been employed to understand the charge transport in CSD and PLD grown films. Also, observation of low temperature resistivity minima behavior in all the CSD and PLD grown LPSMO films has been explained in the context of electron-electron scattering mechanism. (C) 2015 Elsevier B.V. All rights reserved.

Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

Using atomistic molecular dynamics simulation, we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. Adv. Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have electric field responsive behavior and has important applications in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25 degrees having an average inter-molecular separation of similar to 5 angstrom. Interestingly, we find an overall tilt angle of 43 degrees between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column. (C) 2015 AIP Publishing LLC.

Optical-Phonon-Limited High-Field Transport in Layered Materials

An optical-phonon-limited velocity model has been employed to investigate high-field transport in a selection of layered 2-D materials for both, low-power logic switches with scaled supply voltages, and high-power, high-frequency transistors. Drain currents, effective electron velocities, and intrinsic cutoff frequencies as a function of carrier density have been predicted, thus providing a benchmark for the optical-phonon-limited high-field performance limits of these materials. The optical-phonon-limited carrier velocities for a selection of multi-layers of transition metal dichalcogenides and black phosphorus are found to be modest compared to their n-channel silicon counterparts, questioning the utility of biasing these devices in the source-injection dominated regime. h-BN, at the other end of the spectrum, is shown to be a very promising material for high-frequency, high-power devices, subject to the experimental realization of high carrier densities, primarily due to its large optical-phonon energy. Experimentally extracted saturation velocities from few-layer MoS2 devices show reasonable qualitative and quantitative agreement with the predicted values. The temperature dependence of the measured v(sat) is discussed and compared with the theoretically predicted dependence over a range of temperatures.

Theoretical insights on the electro-thermal transport properties of monolayer MoS2 with line defects

Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS2, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS2 samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS2. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS2 flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples. (C) 2016 AIP Publishing LLC.

Carrier concentration profiling in magnetic GaMnSb/GaSb investigated by electrochemistry capacitance-voltage profiler

Depth profiles of carrier concentrations in GaMnSb/GaSb are investigated by electrochemistry capacitance-voltage profiler and electrolyte of Tiron. The carrier concentration in GaMnSb/GaSb measured by this method is coincident with the results of Hall and X-ray diffraction measurements. It is indicated that most of the Mn atoms in GaMnSb take the site of Ga, play a role of acceptors, and provide shallow acceptor level(s).

Cryogenic on-chip multiplexer for the study of quantum transport in 256 split-gate devices

We present a multiplexing scheme for the measurement of large numbers of mesoscopic devices in cryogenic systems. The multiplexer is used to contact an array of 256 split gates on a GaAs/AlGaAs heterostructure, in which each split gate can be measured individually. The low-temperature conductance of split-gate devices is governed by quantum mechanics, leading to the appearance of conductance plateaux at intervals of 2e^2/h. A fabrication-limited yield of 94% is achieved for the array, and a "quantum yield" is also defined, to account for disorder affecting the quantum behaviour of the devices. The quantum yield rose from 55% to 86% after illuminating the sample, explained by the corresponding increase in carrier density and mobility of the two-dimensional electron gas. The multiplexer is a scalable architecture, and can be extended to other forms of mesoscopic devices. It overcomes previous limits on the number of devices that can be fabricated on a single chip due to the number of electrical contacts available, without the need to alter existing experimental set ups.

Band-tail shape and transport near the metal-insulator transition in Si-doped

In the present work, an infrared light-emitting diode is used to photodope molecular-beam-epitaxy-grown Si: Al0.3Ga0.7As, a well-known persistent photoconductor, to vary the effective electron concentration of samples in situ. Using this technique, we examine the transport properties of two samples containing different nominal doping concentrations of Si [1 x 10(19) cm(-3) for sample 1 (S1) and 9 x 10(17) cm(-3) for sample 2 (S2)] and vary the effective electron density between 10(14) and 10(18) cm(-3). The metal-insulator transition for S1 is found to occur at a critical carrier concentration of 5.7 x 10(16) cm(-3) at 350 mK. The mobilities in both samples are found to be limited by ionized impurity scattering in the temperature range probed, and are adequately described by the Brooks-Herring screening theory for higher carrier densities. The shape of the band tail of the density of states in Al0.3Ga0.7As is found electrically through transport measurements. It is determined to have a power-law dependence, with an exponent of -1.25 for S1 and -1.38 for S2.

Spin-polarized transport of two-dimensional electron gas embedded in a diluted magnetic semiconductor

The spin-polarized transport property of a diluted magnetic semiconductor two-dimensional electron gas is investigated theoretically at low temperature. A large current polarization can be found in this system even at small magnetic fields and oscillates with increasing magnetic field while the carrier polarization is vanishingly small. The magnitude as well as the sign of the current polarization can be tuned by varying magnetic field, the electron density and the Mn concentration. (c) 2005 American Institute of Physics.

Magneto-transport characteristics of two-dimensional electron gas for Si delta-doped InAlAs/InGaAs single quantum well

Magneto-transport measurements have been carried out on a Si heavily delta-doped In0.52Al0.48As/In(0.53)G(0.47)As single quantum well in the temperature range between 1.5 and 60 K under magnetic field up to 10 T. We studied the Shubnikov-de Haas(SdH) effect and the Hall effect for the In0.52Al0.48As/In(0.53)G(0.47)As single quantum well occupied by two subbands, and have obtained the electron concentration, mobility, effective mass and energy levels respectively. The electron concentrations of the two subbands derived from mobility spectrum combined with multi-carrier fitting analysis are well consistent with the result from the SdH oscillation. From fast Fourier transform analysis for d(2)rho/dB(2)-1/B, it is observed that there is a frequency of f(1)-f(2) insensitive to the temperature, besides the frequencies f(1), f(2) for the two subbands and the frequency doubling 2f(1), both dependent on the temperature. This is because That the electrons occupying the two different subbands almost have the same effective mass in the quantum well and the magneto-intersubband scattering between the two subbands is strong.

Spin-polarized transport in a lateral two-dimensional diluted magnetic semiconductor electron gas

The transport property of a lateral two-dimensional paramagnetic diluted magnetic semiconductor electron gas under a spatially periodic magnetic field is investigated theoretically. We find that the electron Fermi velocity along the modulation direction is highly spin dependent even if the spin polarization of the carrier population is negligibly small. It turns out that this spin-polarized Fermi velocity alone can lead to a strong spin polarization of the current, which is still robust against the energy broadening effect induced by the impurity scattering. (c) 2006 American Institute of Physics.

Carrier concentration profiling in magnetic GaMnSb/GaSb investigated by electrochemistry capacitance-voltage profiler

Depth profiles of carrier concentrations in GaMnSb/GaSb are investigated by electrochemistry capacitance-voltage profiler and electrolyte of Tiron. The carrier concentration in GaMnSb/GaSb measured by this method is coincident with the results of Hall and X-ray diffraction measurements. It is indicated that most of the Mn atoms in GaMnSb take the site of Ga, play a role of acceptors, and provide shallow acceptor level(s).

Electrical Transport Properties of Annealed Undoped InP

The electrical properties of annealed undoped n-type InP are studied by temperature dependent Hall effect (TDH) and current-voltage (I-V) measurements for semiconducting and semi-insulating samples, receptively. Defect band conduction in annealed semiconducting InP can be observed from TDH measurement, which is similar to those of as-grown unintentionally doped InP with low carrier concentration and moderate compensation. The I-V curves of annealed undoped SI InP exhibit ohmic property in the applied field region up to the onset of breakdown. Such a result is different from that of as-grown Fe-doped SI InP which has a nonlinear region in I-V curve explained by the theory of space charge limited current.

Injection, Transport, Absorption and Phosphorescence Properties of a Series of Blue-Emitting Ir(III) Emitters in OLEDs: a DFT and Time-Dependent DFT Study

Quantum-chemistry methods were explored to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of blue-emitting Ir(III) complexes {[(F-2-ppy)(2)Ir(pta -X/pyN4)], where F-2-ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = phenyl(1); p-tolyl (2); 2,6-difluororophenyl (3); -CF3 (4), and pyN4 = pyridine-1,2,4-tetrazolate (5)}, which are used as emitters in organic light-emitting diodes (OLEDs). The mobility of hole and electron were studied computationally based on the Marcus theory. Calculations of Ionization potentials (IPs) and electron affinities (EAs) were used to evaluate the injection abilities of holes and electrons into these complexes.

Preparation and transport properties of a bulk icosahedral quasicrystalline Ti45Zr35Ni17Cu3 alloy

A bulk alloy which consists of the single icosahedral quasicrystalline phase (I-phase) in Ti45Zr35Ni17CU3 alloy has been fabricated by mechanical alloying and subsequent pulse discharge sintering technique. Crystallographic structure analyses show that the bulk alloy is an I-phase. The transport properties of the bulk alloy are examined, and the results show that the room-temperature thermal conductivity is 5.347 W K-(1) m(-1), and the electrical conductivity decreases with increasing the temperature from 300 to 450K. The Seebeck coefficient is negative at the temperature range from 300 to 360K, and changes to positive from 370 to 450K. Hall effect measurements indicate the bulk I-phase alloy has a high carrier concentration. The specific heat capacity increases when the temperature increases from 280 to 324 K.