Numerical characterization of thermal transport in hexagonal tungsten disulfide (WS) nanoribbons.

In this study, we have investigated the thermal transport characteristics of single-layer tungsten disulfide, WSnanoribbons (SLTDSNRs) using equilibrium molecular dynamics simulations with the help of Green-Kubo formulation. Using Stillinger-Weber (SW) inter-atomic potential, the calculated room temperature thermal conductivities of 15 nm × 4 nm pristine zigzag and armchair SLTDSNRs are 126 ± 10 W mKand 110 ± 6 W mK, respectively. We have explored the dependency of thermal conductivity on temperature, width, and length of the nanoribbon.

Large band gap quantum spin Hall insulators in plumbene monolayer decorated with amidogen, hydroxyl and thiol functional groups.

Two-dimensional Quantum Spin Hall (QSH) insulators featuring edge states that are topologically protected against back-scattering are arising as a novel state of quantum matter. One of the major obstacles to finding QSH insulators operable at room temperature is the insufficiency of suitable materials demonstrating the QSH effect with a large bulk band gap. Plumbene, the latest group-IV graphene analogous material, shows a large SOC-induced band gap opening but the coupling between topological states at different momentum points makes it a topologically trivial insulator.

Analysis and design of InAs nanowire array based ultra broadband perfect absorber.

An ultra-broadband perfect absorber has a wide range of applications which include solar energy harvesting, imaging, photodetection In this regard, InAs nanowire (NW) based structure is investigated in this work for achieving an ultra broadband perfect absorber. Finite difference time domain (FDTD) based numerical analysis has been performed to optimize the InAs nanowire based structure to obtain an efficient light absorber by varying different dimensional parameters. Mie theory and guided mode resonance based theoretical analysis is developed to validate the results and to get an insight into the tunability of the nanowire based structure.

Novel hybrid monolayers SiGeSn: first principles study of structural, electronic, optical, and electron transport properties with NH sensing application.

The structural, electronic, optical, and electron transport properties of three different atomically thin novel hybrid monolayers comprising of Si, Ge, and Sn atoms in varying proportions are studied using first principles calculations within the framework of density functional theory. The fabrication of similar hybrid materials is practically realizable but the different properties of these novel monolayers are yet to be explored. The proposed hybrid buckled honeycomb monolayers with sp-sp like orbital hybridization are mechanically and dynamically stable, confirmed by the analysis of in-plane elastic constants, phonon dispersion curve and cohesive energy of the monolayers.

Functionalization of electronic, spin and optical properties of GeSe monolayer by substitutional doping: a first-principles study.

Substitutional doping has traditionally been used to modulate the existing properties of semiconductors and introduce new exciting properties, especially in two-dimensional materials. In this work, we have investigated the impact of substitutional doping (using group III, IV, V, and VI dopants) on the structural, electronic, spin, and optical properties of GeSe monolayer by using first-principles calculations based on density functional theory. Our calculated binding energies, formation energies and phonon dispersion curves of the doped systems support their stability and hence the feasibility of physical realization.

SiGe/AsSb bilayer heterostructures: structural characteristics and tunable electronic properties.

Tunable band gap along with high carrier mobility are attractive characteristics for high speed nano electronic device applications. In this work we studied the structural and electronic properties of atomically thin silicon germanide (SiGe) and antimony arsenide (AsSb) heterobilayers using first principle calculations within density functional theory. Monolayer SiGe is a semimetal with a Dirac cone at the K point of the Brillouin zone (BZ) which combines superior properties of germanene and synthesis advantages of silicene.

Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study.

Equilibrium molecular dynamics simulation has been carried out for the thermal transport characterization of nanometer sized carbon and silicon doped stanene nanoribbon (STNR). The thermal conduction properties of doped stanene nanostructures are yet to be explored and hence in this study, we have investigated the impact of carbon and silicon doping concentrations as well as doping patterns namely single doping, double doping and edge doping on the thermal conductivity of nanometer sized zigzag STNR. The room temperature thermal conductivities of 15 nm × 4 nm doped zigzag STNR at 2% carbon and silicon doping concentration are computed to be 9.

Thermal transport characterization of stanene/silicene heterobilayer and stanene bilayer nanostructures.

Recently, stanene and silicene based nanostructures with low thermal conductivity have incited noteworthy interest due to their prospect in thermoelectrics. Aiming at the possibility of extracting lower thermal conductivity, in this study, we have proposed and modeled stanene/silicene heterobilayer nanoribbons, a new heterostructure and subsequently characterized their thermal transport by using an equilibrium molecular dynamics simulation. In addition, the thermal transport in bilayer stanene is also studied and compared.

Stanene-hexagonal boron nitride heterobilayer: Structure and characterization of electronic property.

The structural and electronic properties of stanene/hexagonal boron nitride (Sn/h-BN) heterobilayer with different stacking patterns are studied using first principle calculations within the framework of density functional theory. The electronic band structure of different stacking patterns shows a direct band gap of ~30 meV at Dirac point and at the Fermi energy level with a Fermi velocity of ~0.53 × 10 ms.

Dimensional crossover of thermal transport in few-layer graphene.

Graphene, in addition to its unique electronic and optical properties, reveals unusually high thermal conductivity. The fact that the thermal conductivity of large enough graphene sheets should be higher than that of basal planes of bulk graphite was predicted theoretically by Klemens. However, the exact mechanisms behind the drastic alteration of a material's intrinsic ability to conduct heat as its dimensionality changes from two to three dimensions remain elusive.