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Research on monolayer h-BN cell strain effect vacancy stability by M V Serzhantova; M A Titov; I V Obvertkin is a Physics and Astronomy article available to read on EtoBox.

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## Abstract 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.

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Author

M V Serzhantova; M A Titov; I V Obvertkin

Publisher

Institute of Physics; IOP Publishing (ISSN 1742-6588)

Published

2019

Language

EN

Field

Physics and Astronomy (Physical Sciences)