Stability, electronic and magnetic properties of the penta-CoAsSe monolayer: a first-principles and Monte Carlo study

Using density functional theory (DFT) and molecular dynamics (AIMD) we predict the existence of a new 2D monolayer, namely Penta-CoAsSe with robust mechanical, thermal and dynamical stabilities. The electronic and magnetic properties of this monolayer are investigated within the generalized gradient...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-03, Vol.24 (9), p.5680-5689
Main Authors: Debbichi, M, Alhodaib, A
Format: Article
Language:English
Subjects:
Antiferromagnetism
Cobalt sulfide
Density functional theory
Electronic structure
First principles
Magnetic anisotropy
Magnetic properties
Mathematical analysis
Molecular dynamics
Monolayers
Piezoelectricity
Transition temperature
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Using density functional theory (DFT) and molecular dynamics (AIMD) we predict the existence of a new 2D monolayer, namely Penta-CoAsSe with robust mechanical, thermal and dynamical stabilities. The electronic and magnetic properties of this monolayer are investigated within the generalized gradient approximation including the Hubbard interaction ( ) on the localized d orbitals of Co. We show that this material is an antiferromagnetic (AFM) narrow-gap semiconductor and exhibits in-plane magnetic anisotropy energy with a sizable magnetocrystalline anisotropy (MCA) of -1.08 erg cm . Furthermore, this system is found to have a substantial intrinsic piezoelectric response with an out-of-plane coefficient of 0.34 pm V , surpassing other previously reported Penta-2D piezoelectric materials. By combining our DFT calculations with the Monte Carlo simulations, we find that CoAsSe has a transition temperature four times higher than that of Penta-CoS . The effects of biaxial strain and electron-electron correlation on the magnetic properties and electronic structure are also examined. These fascinating properties make the Penta-CoAsSe monolayer a promising candidate for a wide range of technological applications.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp04602k