Related papers: Monolayer honeycomb structures of group IV element…
Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…
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…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
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 model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers with buckled honeycomb structure. It is found that all these…
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…
We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…
Inspired by the unique properties of graphene, the focus in the literature is now on investigations of various two-dimensional (2D) materials with the aim to explore their properties for future applications. The group IV analogues of…