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The search for inversion asymmetric topological insulators (IATIs) persists as an effect for realizing new topological phenomena. However, so for only a few IATIs have been discovered and there is no IATI exhibiting a large band gap…
The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Two-dimension (2D) semiconductor materials have attracted much attention and research interest for their novel properties suitable for electronic and optoelectronic applications. In this paper, we have proposed an idea in new 2D materials…
With first principles calculations, we predict a novel stable 2D layered structure for group VI elements Se and Te that we call square selenene and square tellurene, respectively. They have chair-like buckled structures similar to other…
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel…
The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Crystalline semimetals with certain space group symmetries may possess unusual electronic structure topology, distinct from the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
Owing to the natural compatibility with current semiconductor industry, silicon allotropes with diverse structural and electronic properties provide promising platforms for the next-generation Si-based devices. After screening 230…
Two-dimensional (2D) kagome materials have attracted considerable attention due to their unique electronic properties. Based on first-principles calculations and employing the "1+3" design strategy, we designed a class of…
The electronic band gap in conventional semiconductor materials, such as silicon, is fixed by the material's crystal structure and chemical composition. The gap defines the material's transport and optical properties and is of great…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
In recent years, researchers have manifested their interest in the two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the…