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We report studies of in-situ x-ray diffraction (XRD) and electronic properties on the single crystalline of Fe1.05Te compound under high pressure. The results demonstrated that the sample undergoes a pressure-induced lattice collapse in…
Transition metal dichalcogenide MoTe$_2$ is an important candidate for realizing the newly predicted type-IIWeyl fermions, for which the breaking of the inversion symmetry is a prerequisite. Here we present direct spectroscopic evidence for…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
The microscopic process of oxidative etching of two-dimensional molybdenum disulfide (2D MoS2) at an atomic scale is investigated using a correlative TEM-etching study. MoS2 flakes on graphene TEM grids are precisely tracked and…
Newly measured optical absorption and photoluminescence spectra reveal substantial frequency shifts of both exciton and trion peaks as monolayer MoS2 is cooled from 363 K to 4 K. First-principles simulations using the GW-Bethe-Salpeter…
Recently, $\beta$-Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular beam epitaxy. It has been found possessing remarkable…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
We investigate the thermal conductivity in the armchair and zigzag MoS$_{2}$ nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal…
The mechanical properties of Cadmium telluride (CdTe) nanowire have become focus of interest now-a-days due to its promising application in opto-electro-mechanical nanodevices. Inthis study, molecular dynamics simulations have been used to…
This work reports an investigation into the solid phase behavior and melting behavior of tetracosane (C24H50) monolayers and bilayers physisorbed onto the graphite basal plane using molecular dynamics simulations performed in the constant…
Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…
We report on room-temperature Raman scattering measurements in few-layer crystals of exfoliated molybdenum ditelluride (MoTe$_{2}$) performed with the use of 632.8 nm (1.96 eV) laser light excitation. In agreement with recent study reported…
We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…
We describe a facile technique based on polymer encapsulation to apply several percent controllable strains to monolayer and few-layer Transition Metal Dichalcogenides (TMDs). We use this technique to study the lattice response to strain…
Transition metal dichalcogenides (TMDs) are a class of widely studied 2D layered materials which exist in various polymorphs. The 1T' phase of MoTe2 is of prime importance as it has been reported to show quantum spin hall (QSH) behavior…
Understanding the phase transition mechanisms in two-dimensional (2D) materials is a key to precisely tailor their properties at the nanoscale. Molybdenum ditelluride (MoTe2) exhibits multiple phases at room temperature, making it a…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…
MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…