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The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
Controlling the spectral and polarization responses of two-dimensional (2D) crystals is vital for developing ultra-thin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response…
Membrane-based sensors are an important market for microelectromechanical systems (MEMS). Two-dimensional (2D) materials, with their low mass, are excellent candidates for suspended membranes to provide high sensitivity, small footprint…
Having a material that is matched in acoustic impedance with the surrounding medium is a considerable asset for many underwater acoustic applications. In this work, impedance matching is achieved by dispersing small, deeply subwavelength…
Recently, black phosphorus (BP) has joined the two dimensional material family as a promising candidate for photonic applications, due to its moderate bandgap, high carrier mobility, and compatibility with a diverse range of substrates.…
CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which holds the tetragonal-PbO (alpha-PbO) symmetry. The structural, electronic,…
Recently, two-dimensional (2D) materials with strong in-plane anisotropic properties such as black phosphorus have demonstrated great potential for developing new devices that can take advantage of its reduced lattice symmetry with…
Anisotropy refers to the property of a material exhibiting directionally dependent features. In this paper, we introduce black phosphorous (BP), the most stable allotrope of phosphorus in layered orthorhombic structure with a bandgap of 0.3…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
In the fast growing two-dimensional (2D) materials family, anisotropic 2D materials, with their intrinsic in-plane anisotropy, exhibit a great potential in optoelectronics. One such typical material is black phosphorus (BP), with a…
Two-dimensional materials, including transition metal dichalcogenides, are attractive for a variety of applications in electronics as well as photonics and have recently been envisioned as an appealing platform for phonon polaritonics.…
We find that several layer-phase group-III monochalcogenides, including GaS, GaSe and InSe, are piezoelectric in the monolayer form. First-principles calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe and InSe…
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been…
We present a comparative investigation of the influence of crystallinity and film thickness on the acoustic and thermal properties of 2D layered PtSe2 thin films of varying thickness (0.6-24 nm) by combining a set of experimental…
InSe is a promising material for a next-generation of two-dimensional electronic and optical devices, characteristics of which are largely determined by the type of band structure, direct or indirect. In general, different methods can be…
It was generally assumed that weak van der Waals interactions exist between neighboring layers in the two-dimensional group-IV chalcogenides. Using PbSe as a prototypal example, however, we find additional strong coupling between the Pb-Pb…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi$_2$Te$_3$ and Sb$_2$Te$_3$, which displays semiconducting properties. By first principle…