Using first principles calculation a novel two dimensional structure of Cadmium Disulfide
(penta-CdS 2) is predicted. The calculated cohesive energy of− 3.61 eV/atom indicates the …

In this paper, using a first principles calculation, a two-dimensional structure of silicon-
antimony named penta-Sb _ 2 2 Si is predicted. The structural, kinetic, and thermal stabilities …

The geometric, electronic and optical properties of two-dimensional lithium halide (LiF, LiCl,
LiBr) monolayers are systematically explored by using ab initio density functional theory, the …

Adopting first-principles density functional theory (FPS-DFT) and molecular dynamics (MD),
calculations on 3d transition metal (TM) doped buckled Lithium Fluoride (LiF) monolayer are …

Modern solid-state physics increasingly focuses on the study of nanomaterials and the
development of nanotechnologies. Various theoretical methods and research technologies …

The structural, electronic and optical properties of graphene-like ZnX (X= O, S, Se and Te)
are investigated in the framework of the density functional theory. Calculating strain energy …

The progress of modern electronics largely depends on the discovery and use of new
materials with unique properties. One of such promising materials is carbon nanotubes …

Band structure and optical spectrum of hexagonal and tetragonal ScN monolayers are
studied using density functional theory. More accurate and reliable mBJ-GGA method is …

The geometrical, vibrational, electronic, optical and thermoelectric properties of the 16
compounds of the I-VII square lattice monolayer structure such as s-MX (M= Li, Na, K, Rb …

Abstract Two-dimensional (2D) materials design for nanoscience and nanotechnology has
attracted continuously the researchers' attention because of the important role in the next …