New BN polymorphs with two-dimensional structure

International Workshop "Advanced Technologies in Material Science, Mechanical and Automation Engineering – MIP: Engineering – 2019"

材料科学;机械制造;原子能学

Ryashentsev, D.S.^1 ; Belenkov, E.A.^1

Chelyabinsk State University, Bratiev Kashirinykh Str., 129, Chelyabinsk

454001, Russia^1

关键词: Calculated values;    Electronic characteristics;    Hexagonal boron nitride;    Sublimation energy;    Two-dimensional structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/537/2/022060/pdf
DOI  :  10.1088/1757-899X/537/2/022060

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The calculation of the structure and electronic characteristics of polymorphic varieties of boron nitride with a two-dimensional structure was performed by the methods of the density functional theory. The possibility of stable existence of three main structural varieties is established: BN-L6, BN-L4-8 and BN-L4-6-12. The sublimation energies of these polymorphs of boron nitride are 18.14, 17.36, and 17.14 eV/(BN), respectively. The BN-L6 layer has a structure similar to that of experimentally synthesized hexagonal boron nitride. The layers BN-L4-8 and BN-L4-6-12 are new polymorphic varieties of boron nitride. The band gap of these layers is about 3.9 eV. This value is less than the calculated value of 4.69 eV for the band gap of the BN-L6 layer.