Related papers: Bandgap engineering of Cd1-xSrxO
We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal Si$_x$Ge$_{1-x}$ alloys based on density-functional theory calculations, the Boltzmann transport…
The optical conductivity spectra of quasi-one dimensional compounds K$_{0.3}$Mo$_{1-x}$W$_x$O$_3$ (x=0, 0.03 and 0.15) have been studied over broad frequencies. While the dc resistivity measurements indicate no sign of CDW transition in…
In this paper, we have presented a comprehensive study of the physical properties of Kagome superconductor CsV3Sb5 using the density functional theory (DFT). The structural, mechanical, electronic, atomic bonding, hardness, thermodynamic,…
The resonant inelastic x-ray scattering (RIXS) was measured in an insulating SrCuO$_{2}$ with changing the incident photon energy ($h\nu$) near the Cu $1s$ absorption edge (K-edge). Complex structures and their dependences on the momentum…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
A coupled optoelectronic model was implemented along with the differential evolution algorithm to assess the efficacy of grading the bandgap of the CZTSSe layer for enhancing the power conversion efficiency of thin-film CZTSSe solar cells.…
In a recent paper [Sens. Actuator. A Phys. 301 (2020) 111749] Shkir et al. have studied the structural, optical and photo-electrical properties of the CdS thin films as a function of Eu doping concentration. The authors have used a wrong…
Monolayer molybdenum disulfide ($\mathrm{MoS_2}$) under strain has many interesting properties and possible applications in technology. A recent experimental study examined the effect of strain on the bandgap of monolayer $\mathrm{MoS_2}$…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
High-k oxides such as SrTiO3 promise large capacitance, but their dielectric response is often limited by leakage currents due to reduced bandgaps. We show that introducing a thin barrier layer beneath SrTiO3 is a simple and effective way…
We report high-pressure photoluminescence, Raman scattering, and x-ray diffraction measurements on a lead-free halide perovskite $Cs_3Sb_2Br_9$. At about 3 GPa, an electronic transition manifests itself through a broad minimum in linewidth,…
We report the influence of uniaxial tensile mechanical strain in the range 0-2.2% on the phonon spectra and bandstructures of monolayer and bilayer molybdenum disulfide (MoS2) two-dimensional crystals. First, we employ Raman spectroscopy to…
The development of CdMgO ternary alloy with a single cubic phase is challenging but meaningful work for technological advancement. In this work, we have grown a series of Cd1-xMgxO ternary random alloys with various Mg concentrations (x =…
The compositional dependence of the lowest direct and indirect band gaps in $\text{Ge}_{1-y}\text{Sn}_{y}$ has been determined from room-temperature photoluminescence measurements. This technique is particularly attractive for a comparison…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
From the spectral analysis of a broadband (0.1-200 keV) BeppoSAX observation of the Seyfert 1 galaxy IC 4329A, the main results obtained are: a) the amount of reflection, together with the intensity of the iron K line, indicate a geometry…
Dilute germanium carbides (Ge1-xCx) offer a direct bandgap for compact silicon photonics, but widely varying results have been reported. This work uses ab initio simulations with HSE06 hybrid functionals and spin-orbit coupling to study the…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…