Open AccessStructure and electronic properties of 4-8 and 4-6-12 layered varieties of boron nitride
Author(s) -
D S Ryashentsev,
E. A. Belenkov
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 - 10.1088/1742-6596/1410/1/012016
Subject(s) - sublimation (psychology) , boron nitride , hexagonal boron nitride , band gap , materials science , nitride , hexagonal crystal system , boron , density functional theory , electronic band structure , electronic structure , crystallography , layer (electronics) , nanotechnology , computational chemistry , chemistry , condensed matter physics , optoelectronics , graphene , physics , organic chemistry , psychology , psychotherapist
The structure of two new layered polymorphic varieties of boron nitride was calculated by the density functional theory method using the gradient approximation. The structure of layers BN-L 4-8 and BN-L 4-6-12 differs from the structure of the hexagonal layer of boron nitride in that their surface is formed not only from hexagons. As a result of the calculations, it was found that the sublimation energy of the new layers (17.36 and 17.14 eV (BN) -1 for the layers BN-L 4-8 and BN-L 4-6-12 , respectively) is less than the sublimation energy of hexagonal boron nitride ( 18.14 eV (BN) -1 ). The band gap of new boron nitride polymorphs is about 3.9 eV, which is less than the calculated width of the band gap in BN-L 6 – 4.69 eV.