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Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
Intentional breaking of the lattice symmetry in solids is a key concept to alter the properties of materials by modifying their electronic band structure. However, the correlation of strain-induced effects and breaking of the lattice…
Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…
Cubic BAs has received recent attention for its large electron and hole mobilities and large thermal conductivity. This is a rare and much desired combination in semiconductor industry: commercial semiconductors typically have high electron…
We have calculated electronic and optical properties of Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures by a semiempirical $sp^{3}s^{*}$ tight-binding method. Tight-binding parameters and band bowing of BeSe$_{0.41}$Te$_{0.59}$ are considered…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can…
Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Electronic structure of single crystalline Ba(Zn$_{0.875}$Mn$_{0.125}$)$_{2}$As$_{2}$, parent compound of the recently founded high-temperature ferromagnetic semiconductor, was studied by high-resolution photoemission spectroscopy (ARPES).…
The optical properties of BAlN and BGaN ternary alloys are investigated using first-principle calculation. Hybrid density functional theory is applied to determine the refractive indices of different alloys. A peculiar non-linear behavior…
Transition metal nitrides are a fascinating class of hard coating material that provide an excellent platform for investigating superconductivity and fundamental electron phonon interactions. In this work the structural morphological and…
Through first-principles calculations, the phonon-limited transport properties of cubic boron-V compounds (BP, BAs and BSb) are studied. We find that the high optical phonon frequency in these compounds leads to the substantial suppression…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
The great possibilities for strain engineering in core/shell nanowires have been explored as an alternative route to tailor the properties of binary III-V semiconductors without changing their chemical composition. In particular, we…
Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…