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Line and rotational defects in boron‐nitrene: Structure, energetics, and dependence on mechanical strain from first‐principles calculations
Author(s) -
Kvashnin Dmitry G.,
Sorokin Pavel B.,
Shtansky Dmitry,
Golberg Dmitri,
Krasheninnikov Arkady V.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451699
Subject(s) - energetics , vacancy defect , materials science , crystallographic defect , boron , ab initio , chemical physics , monolayer , crystallography , ab initio quantum chemistry methods , condensed matter physics , covalent bond , chemistry , nanotechnology , thermodynamics , physics , organic chemistry , molecule
A new class of point defects was recently discovered in sheets of non‐stoichiometric transition metal dichalcogenides, two‐dimensional (2D) materials with a trigonal prismatic lattice. Using ab initio calculations, we study the morphology and energetics of such defects, which involve 60° rotations of covalent bonds, in another 2D material with the same symmetry—hexagonal BN monolayer. We further investigate transformations of isolated vacancies into rotational defects and vacancy lines and demonstrate that agglomeration of vacancies is energetically favorable, but lines are preferable over rotational defects in the case of B‐vacancies, while these defects have similar energies in N‐deficient sheets. Finally, we study effects of mechanical strain on defect energetics. Our results provide microscopic insights into the thermodynamics of defects and point towards new routes to the engineering of the properties of boron‐nitrene by introduction of defects and strain.