Related papers: Stable Ultra-thin CdTe Crystal: A Robust Direct Ga…

Silicon telluride (Si2Te3) is a two-dimensional material with a unique variable structure where the silicon atoms form Si-Si dimers to fill the "metal" sites between the Te layers. The Si-Si dimers have four possible orientations: three…

The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…

We report a rectangular charge density wave (CDW) phase in strained 1T-VSe$_2$ thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure exhibits an unconventional rectangular…

InSe, a member of the layered materials family, is a superior electronic and optical material which retains a direct bandgap feature from the bulk to atomically thin few-layers and high electronic mobility down to a single layer limit. We,…

We report the effects of passivation on the various properties like electronic structure, structural stability and optical properties of CdTe in the different nanostructure forms such as ultra-thin slabs, monolayers, nanorods and nanotubes.…

Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…

In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…

The electronic properties of solids are determined by the crystal structure and interactions between electrons, giving rise to a variety of collective phenomena including superconductivity, strange metals and correlated insulators. The…

The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…

A systematic theoretical study of two PbTe-based ternary alloys, Pb1-xCdxTe and Pb1-xMnxTe, is reported. First, using ab initio methods we study the stability of the crystal structure of CdTe - PbTe solid solutions, to predict the…

Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…

Orbital degrees of freedom can have pronounced effects on the fundamental properties of electrons in solids. In addition to influencing bandwidths, gaps, correlation strength and dispersion, orbital effects have also been implicated in…

Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their…

Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests in the past few years for high-performance electronic and…

Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…

Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…

Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…

The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…

Few-layer GaSe is one of the latest additions to the family of 2D semiconducting crystals whose properties under strain are still relatively unexplored. Here, we study rippled nanosheets that exhibit a periodic compressive and tensile…

The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…