Direct Band-to-Band Tunneling in Reverse Biased MoS2 Nanoribbon p-n Junctions

We investigate the direct band-to-band tunneling (BTBT) in a reverse biased molybdenum disulfide (MoS2) nanoribbon p-n junction by analyzing the complex band structure obtained from semiempirical extended Huckel method under relaxed and strained conditions. It is demonstrated that the direct BTBT is improbable in relaxed monolayer nanoribbon; however, with the application of certain uniaxial tensile strain, the material becomes favorable for it. On the other hand, the relaxed bilayer nanoribbon is suitable for direct BTBT but becomes unfavorable when the applied uniaxial tensile or compressive strain goes beyond a certain limit. Considering the Wentzel-Kramers-Brillouin approximation, we evaluate the tunneling probability to estimate the tunneling current for a small applied reverse bias. Reasonably high tunneling current in the MoS2 nanoribbons shows that it can take advantage over graphene nanoribbon in future tunnel field-effect transistor applications.

Performance Analysis of Strained Monolayer MoS2 MOSFET

We present a computational study on the impact of tensile/compressive uniaxial (epsilon(xx)) and biaxial (epsilon(xx) = epsilon(yy)) strain on monolayer MoS2, n-, and p-MOSFETs. The material properties like band structure, carrier effective mass, and the multiband Hamiltonian of the channel are evaluated using the density functional theory. Using these parameters, self-consistent Poisson-Schrodinger solution under the nonequilibrium Green's function formalism is carried out to simulate the MOS device characteristics. 1.75% uniaxial tensile strain is found to provide a minor (6%) ON current improvement for the n-MOSFET, whereas same amount of biaxial tensile strain is found to considerably improve the p-MOSFET ON currents by 2-3 times. Compressive strain, however, degrades both n-MOS and p-MOS devices performance. It is also observed that the improvement in p-MOSFET can be attained only when the channel material becomes indirect gap in nature. We further study the performance degradation in the quasi-ballistic long-channel regime using a projected current method.

Effect of high-temperature shock-wave compression on few-layer MoS2, WS2 and MoSe2

Exposure of few-layer MoS2, WS2 and MoSe2 to high-temperature shock waves causes morphological changes and a significant decrease in the interlayer separation between the (002) planes, the decrease being greatest in MoSe2. Raman spectra show softening of both the A(1g) and the E-2g(1) modes initially, followed by a slightly stiffening. Using first-principles density functional theoretical analysis of the response of few-layer MoS2 to shock waves, we propose that a combination of shear and uniaxial compressive deformation leads to flattening of MoS2 sheets which is responsible for the changes in the vibrational spectra. (C) 2013 Elsevier B.V. All rights reserved.

Observation of trap-assisted space charge limited conductivity in short channel MoS2 transistor

We present temperature dependent I-V measurements of short channel MoS2 field effect devices at high source-drain bias. We find that, although the I-V characteristics are ohmic at low bias, the conduction becomes space charge limited at high V-DS, and existence of an exponential distribution of trap states was observed. The temperature independent critical drain-source voltage (V-c) was also determined. The density of trap states was quantitatively calculated from V-c. The possible origin of exponential trap distribution in these devices is also discussed. (C) 2013 AIP Publishing LLC.

Graphene-MoS2 hybrid structures for multifunctional photoresponsive memory devices

Combining the electronic properties of graphene(1,2) and molybdenum disulphide (MoS2)(3-6) in hybrid heterostructures offers the possibility to create devices with various functionalities. Electronic logic and memory devices have already been constructed from graphene-MoS2 hybrids(7,8), but they do not make use of the photosensitivity of MoS2, which arises from its optical-range bandgap(9). Here, we demonstrate that graphene-on-MoS2 binary heterostructures display remarkable dual optoelectronic functionality, including highly sensitive photodetection and gate-tunable persistent photoconductivity. The responsivity of the hybrids was found to be nearly 1 x 10(10) A W-1 at 130 K and 5 x 10(8) A W-1 at room temperature, making them the most sensitive graphene-based photodetectors. When subjected to time-dependent photoillumination, the hybrids could also function as a rewritable optoelectronic switch or memory, where the persistent state shows almost no relaxation or decay within experimental timescales, indicating near-perfect charge retention. These effects can be quantitatively explained by gate-tunable charge exchange between the graphene and MoS2 layers, and may lead to new graphene-based optoelectronic devices that are naturally scalable for large-area applications at room temperature.

Negative differential resistance and effect of defects and deformations in MoS2 armchair nanoribbon metal-oxide-semiconductor field effect transistor

In this work, we present a study on the negative differential resistance (NDR) behavior and the impact of various deformations (like ripple, twist, wrap) and defects like vacancies and edge roughness on the electronic properties of short-channel MoS2 armchair nanoribbon MOSFETs. The effect of deformation (3 degrees-7 degrees twist or wrap and 0.3-0.7 angstrom ripple amplitude) and defects on a 10 nm MoS2 ANR FET is evaluated by the density functional tight binding theory and the non-equilibrium Green's function approach. We study the channel density of states, transmission spectra, and the I-D-V-D characteristics of such devices under the varying conditions, with focus on the NDR behavior. Our results show significant change in the NDR peak to valley ratio and the NDR window with such minor intrinsic deformations, especially with the ripple. (C) 2013 AIP Publishing LLC.

Effect of Layered MoS2 Nanoparticles on the Frictional Behavior and Microstructure of Lubricating Greases

Lithium stearate soap and layered MoS2 nanoparticles encapsulated in lithium stearate soap are prepared in the laboratory, and their lubricating properties are compared with respect to the particle and particle concentration. The tribotracks after friction test was investigated with Raman Spectroscopy, scanning electron microscopy (SEM) and 3D optical profilometry to understand the action mechanism. The status of the soap particles on a tribotrack changes with time, contact pressure and sliding speed. At low pressure and speed, individual solid undeformed soap particle stand proud of the surface and the topography shows marginal difference with sliding time. In these conditions, no frictional difference between the performance of grease with and without the nanoparticles is observed. Increasing the contact pressure and temperature (low speed and high speed) has a dramatic effect as the soap particles melt and the liquid soap flows over the track releasing the hitherto encapsulated nanoparticles. Consequently, the soap smears the track like a liquid, and the nanoparticles now come directly into the interface and are sheared to generate a low-friction tribofilm. At high particle concentration, the sliding time required for melting of the soap and release of MoS2 is reduced, and the tribofilm is more substantial and uniform consisting of smeared MoS2 and carboxylate soap as observed by SEM and 3D optical profilometry. A change in the Raman Spectra is observed with particle concentration, and this is related to morphology and microstructure of the tribofilm generated.

Optically active heterostructures of graphene and ultrathin MoS2

Here we present the fabrication and characterization of a new class of hybrid devices where the constituents are graphene and ultrathin molybdenum di-sulphide (MoS2). This device is one of the simplest member of a family of hybrids where the desirable electrical characteristics of graphene such as high mobility are combined with optical activity of semiconductors. We find that in the presence of an optically active substrate, considerable photoconductivity is induced in graphene which is persistent up to a time scale of at least several hours. This photo induced memory can be erased by the application of a suitable gate voltage pulse. This memory operation is stable for many cycles. We present a theoretical model based on localized states in MoS2 which explains the data. (C) 2013 Elsevier Ltd. All rights reserved.

Observation of localized states in atomically thin MoS2 field effect transistor

We present electrical transport arid low frequency (1/f) noise measurements on mechanically exfoliated single, In and triLayer MoS2-based FPI devices on Si/SiO2 substrate. We find that tie electronic states hi MoS2 are localized at low temperatures (T) and conduction happens through variable range hopping (VRH). A steep increase of 1/f noise with decreasing T, typical for localized regime was observed in all of our devices. From gate voltage dependence of noise, we find that the noise power is inversely proportional to square of the number density (proportional to 1/n(2)) for a wide range of T, indicating number density fluctuations to be the dominant source of 1/f noise in these MoS2 FETs.

Two-step Synthesis of MoS2 Nanotubes using Shock Waves with Lead as Growth Promoter

A new two-step procedure for the synthesis of MoS2 nanotubes using lead as a growth promoter is reported. In the first step, molybdenum suboxide nanowhiskers containing a small amount of lead atoms were created by exposing a pressed MoS2+Pb mixture to highly compressed shock-heated argon gas, with estimated temperatures exceeding 9900 K. In the second step, these molybdenum suboxide nanowhiskers served as templates for the sulfidization of the oxide into MoS2 nanotubes (by using H2S gas in a reducing atmosphere at 820 degrees C). Unlike the case of WS2 nanotubes, the synthesis of a pure phase of MoS2 nanotubes from molybdenum oxide has proven challenging, due mostly to the volatile nature of the latter at the high requisite reaction temperatures (>800 degrees C). In contrast, the nature and apparent reaction mechanism of the method reported herein are amenable to future scale-up. The high-temperature shockwave system should also facilitate the synthesis of new nanostructures from other layered materials.

Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2

The sensitive dependence of the electronic and thermoelectric properties of MoS2 on applied strain opens up a variety of applications in the emerging area of straintronics. Using first-principles-based density functional theory calculations, we show that the band gap of a few layers of MoS2 can be tuned by applying normal compressive (NC) strain, biaxial compressive (BC) strain, and biaxial tensile (BT) strain. A reversible semiconductor-to-metal transition (S-M transition) is observed under all three types of strain. In the case of NC strain, the threshold strain at which the S-M transition occurs increases when the number of layers increase and becomes maximum for the bulk. On the other hand, the threshold strain for the S-M transition in both BC and BT strains decreases when the number of layers increase. The difference in the mechanisms for the S-M transition is explained for different types of applied strain. Furthermore, the effect of both strain type and the number of layers on the transport properties are also studied using Botzmann transport theory. We optimize the transport properties as a function of the number of layers and the applied strain. 3L- and 2L-MoS2 emerge as the most efficient thermoelectric materials under NC and BT strain, respectively. The calculated thermopower is large and comparable to some of the best thermoelectric materials. A comparison among the feasibility of these three types of strain is also discussed.

Active guests in the MoS2/MoSe2 host lattice: efficient hydrogen evolution using few-layer alloys of MoS2(1-x)Se2x

Few-layer transition metal dichalcogenide alloys based on molybdenum sulphoselenides MoS2(1-x)Se2x] possess higher hydrogen evolution (HER) activity compared to pristine few-layer MoS2 and MoSe2. Variation of the sulphur or selenium content in the parent dichalcogenides reveals a systematic structure-activity relationship for different compositions of alloys, and it is found that the composition MoS1.0Se1.0 shows the highest HER activity amongst the catalysts studied. The tunable electronic structure of MoS2/MoSe2 upon Se/S incorporation probably assists in the realization of high HER activity.

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.

Water Dispersible, Positively and Negatively Charged MoS2 Nanosheets: Surface Chemistry and the Role of Surfactant Binding

Stable aqueous dispersions of atomically thin layered MoS2 nanosheets have been obtained by sonication in the presence of ionic surfactants. The dispersions are stabilized by electrostatic repulsion between the sheets, and we show that the sign of the charge on the MoS2 nanosheets, either positive or negative, can be can be controlled by the choice of the surfactant. Using techniques from solution NMR, we show that the surfactant chains are weakly bound to the MoS2 sheets and undergo rapid exchange with free surfactant chains present in the dispersion. In situ nuclear Overhauser effect spectroscopic measurements provide direct evidence that the surfactant chains lie flat, arranged randomly on the basal plane of the MoS2 nanosheets with their charged headgroup exposed. These results provide a chemical perspective for understanding the stability of these inorganic nanosheets in aqueous dispersions and the origin of the charge on the sheets.

Phonon scattering limited performance of monolayer MoS2 and WSe2 n-MOSFET

In this paper we show the effect of electron-phonon scattering on the performance of monolayer (1L) MoS2 and WSe2 channel based n-MOSFETs. Electronic properties of the channel materials are evaluated using the local density approximation (LDA) in density functional theory (DFT). For phonon dispersion we employ the small displacement / frozen phonon calculations in DFT. Thereafter using the non-equilibrium Green's function (NEGF) formalism, we study the effect of electron-phonon scattering and the contribution of various phonon modes on the performance of such devices. It is found that the performance of the WSe2 device is less impacted by phonon scattering, showing a ballisticity of 83% for 1L-WSe2 FET for channel length of 10 nm. Though 1L-MoS2 FET of similar dimension shows a lesser ballisticity of 75%. Also in the presence of scattering there exist a a 21-36% increase in the intrinsic delay time (tau) and a 10-18% reduction in peak transconductance (g(m)) for WSe2 and MoS2 devices respectively. (C) 2015 Author(s).