Open AccessResearch on monolayer h-BN cell strain effect vacancy stability
Author(s) -
М. В. Сержантова,
Maksym Titov,
I. V. Obvertkin
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1353/1/012020
Subject(s) - monolayer , pseudopotential , vacancy defect , boron nitride , materials science , formalism (music) , boron , density functional theory , chemical physics , crystallography , condensed matter physics , computational chemistry , nanotechnology , chemistry , physics , organic chemistry , art , musical , visual arts
This article presents a research on Hexagonal Boron Nitride (h-BN) monolayer cell strain effect 2 % and 4 %. Structure of h-BN with nitrogen vacancy, with boron vacancy and with divacancy was considered for this. The calculations were carried out within framework of the density functional formalism with gradient corrections and using the VASP package. Vanderbilt Ultra-Soft Pseudopotential was used in the course of the calculations. It is possible to conclude that nitrogen vacancies are the most stable, regardless of monolayer deformation on the results obtained. Understanding of atomic scale stability and dynamics of defects in such systems is crucial for predicting their properties and applications in electronics.