A hybrid density functional study of silicon and phosphorus doped hexagonal boron nitride monolayer

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Mapasha, R.E.^1 ; Igumbor, E.^1 ; Chetty, N.^1,2

Department of Physics, University of Pretoria, Hatfield Campus, Pretoria

0002, South Africa^1

National Institute for Theoretical Physics, Johannesburg

2000, South Africa^2

关键词: Bond distance;    Hexagonal boron nitride;    Hexagonal boron nitride (h-BN);    Hybrid density functional;    Local geometry;    Phosphorus-doped;    Stable state;    Transition level;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012042/pdf
DOI  :  10.1088/1742-6596/759/1/012042

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We present a hybrid density functional study of silicon (Si) and phosphorus (P) doped hexagonal boron nitride (h-BN). The local geometry, electronic structure and thermodynamic stability of SiB, SiN, PBand PNare examined using hybrid Heyd-Scuseria- Ernzerhof (HSE) functional. The defect induced buckling and the local bond distances around the defect are sensitive to charge state modulation q = -2, -1, 0, +1 and +2. The +1 charge state is found to be the most energetically stable state and significantly reduces the buckling. Based on the charge state thermodynamic transition levels, we noted that the SiN, SiNand PBdefects are too deep to be ionized, and can alter the optical properties of h-BN material.