Related papers: Structural, electronic, and optical properties of …

We present measurements of temperature dependence of photoluminescence intensity from monolayer MoS2 encapsulated by hexagonal boron nitride (hBN) flakes. The obtained temperature dependence shows an opposite trend to that of previously…

Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…

Secondary-ion Mass Spectrometry (SIMS) is used to determine impurity concentrations of carbon and oxygen in two scandium containing nitride semiconductor multilayer heterostructures: ScxGa1-xN/GaN and ScxAl1-xN/AlN grown by molecular beam…

Two-dimensional materials with hexagonal symmetry such as graphene and transition metal dichalcogenides} are unique materials to study light-field-controlled electron dynamics inside of a solid. Around the $K$-point, the dispersion relation…

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…

The persistent interest of the epitaxy of group IV alloy GeSn is mainly driven by the demand of efficient light source that could be monolithically integrated on Si for mid-infrared Si photonics. For chemical vapor deposition of GeSn, the…

Strain engineering has been a ubiquitous paradigm to tailor the electronic band structure and harness the associated new or enhanced fundamental properties in semiconductors. In this regard, semiconductor membranes emerged as a versatile…

Two-dimensional (2D) materials have revolutionized all areas of development of high-performance electronic devices. In particular, the unique electronic and optical properties of II--VI semiconductor nanoplatelets have been found to be very…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through doping or intercalation. In this study, we investigated the…

By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…

Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain…

The local ordering of atoms in alloys directly has a strong impact on their electronic and optical properties. This is particularly relevant in nonrandom alloys, especially if they are deposited using far from the equilibrium processes, as…

We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…

GeSn alloys have been regarded as a potential lasing material for a complementary metal-oxide-semiconductor (CMOS)-compatible light source. Despite their remarkable progress, all GeSn lasers reported to date have large device footprints and…

Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…

The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor random alloys have been successfully estimated by a…

The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…

The thermodynamic stability of germanium tin $\mathrm{Ge_{1-x}Sn_x}$ alloys is investigated across the composition range $0 \le x \le 1$ by applying density functional theory (DFT) together with the cluster expansion formalism (CE). It is…