The interaction between vacancy defects in gallium sulfide monolayer and a new vacancy defect model

Abstract

Vacancy defects are inevitable when synthesizing two-dimensional (2D) materials, and vacancy defects greatly affect the physical properties, such as magnetism and electronic properties. Currently, sufficient information is not available on...

Two-dimensional Janus monolayers Al2XYZ (X/Y/Z = S, Se, Te, X ≠ Y ≠ Z): first-principles insight into the photocatalytic and highly adjustable piezoelectric properties

“…In order to reveal the bonding properties of Al 2 XYZ monolayers, we calculated the electron local function (ELF) 54 and charge density difference (Dr = r Al 2 XYZ À r Al À r X À r Y À r Z ). 55 characteristics of an ionic crystal, which is consistent with the ELF. Due to the lack of symmetry, an intrinsic built-in electric field along the z-direction appears in Janus Al 2 XYZ structures.…”

“…In order to reveal the bonding properties of Al 2 XYZ monolayers, we calculated the electron local function (ELF) 54 and charge density difference (Δ ρ = ρ Al 2 XYZ − ρ Al − ρ X − ρ Y − ρ Z ). 55 Fig. 4(a) shows the ELF of the Al 2 SeTeS monolayer.…”

Two-dimensional Janus chalcogenides: candidates for efficient photocatalysts and piezoelectric materials

“…These slight differences are considered to result from the different atomic positions and electronegativity of MNXY 2 monolayers. The electron local function (ELF), 38 charge density difference (Δ ρ = ρ MNXY 2 − ρ M − ρ N − ρ X − ρ Y ), 39 Bader charge analysis 40 and average differential charge density were calculated to study the electronic properties of the MNXY 2 structure. Fig.…”

Influence of vacancy defects on 2D BeN4 monolayer for NH3 adsorption: a density functional theory investigation

“…The isosurface plot for the BeN 4 monolayer with Be and N vacancies obtained by the following equation [56]…”