Related papers: A new type of charged defect in amorphous chalcoge…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar…
Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different structures of As2Xn- and Sb2Xn- (X=S,Se) with proper hydrogen…
A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…
The low activation energy associated with amorphous chalcogenide structures offers broad tunability of material properties with laser-based or thermal processing. In this paper, we study near-bandgap laser induced anisotropic…
We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…
Near-bandgap Raman scattering was used to induce and study photostructural changes in AsxS100-x bulk glasses revealing a new photoinduced polymerization effect. Raman spectra were recorded also in off-resonant conditions allowing for a…
Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…
We propose an extended Hubbard model with three molecular orbitals on a hexagonal lattice with $D_{3h}$ symmetry to study recently discovered superconductivity in A$_2$Cr$_3$As$_3$ (A=K,Rb,Cs). Effective pairing interactions from paramagnon…
The structural, electronic, optical and transport properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite chalcogenides materials have been investigated using the Full Potential Linear Augmented Plane wave (FP-LAPW) within the density…
The charged lepton flavour violating (LFV) radiative decays, $\mu\to e+\gamma$, $\tau\to \mu+\gamma$ and $\tau\to e +\gamma$ are investigated in a class of supersymmetric $A_4$ models with three heavy right-handed (RH) Majorana neutrinos,…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Optically anisotropic materials are sought after for tailoring the polarization of light. Recently, colossal optical anisotropy was reported in a quasi-one-dimensional chalcogenide, Sr1.125TiS3. Compared to SrTiS3, the excess Sr in…
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these materials is their anisotropic crystal structures, which are…
In previous reports a structural transition from a cubic phase of Yb$_3$Rh$_4$Sn$_{13}$ - type to the superlattice variant has been reported at $\sim160$ K for a series of skutterudite-related Ce$_3$M$_4$Sn$_{13}$ compounds, where M=Co, Ru…
Chalcogenide superlattices (SL) consist of alternate stacking of GeTe and Sb$_{2}$Te$_{3}$ layers. The structure can become a 3D topological insulator depending on the constituent layer thicknesses, making the design of the SL period a…
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure…
Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…