原子与分子物理学报2024，Vol.41Issue(6)：6-12,7.DOI:10.19855/j.1000-0364.2024.061002
基于密度泛函理论下O和Na掺杂单层h-BN的电子结构和光学性质的分析
Analysis of electronic structures and optical properties of O and Na doped monolayer h-BN based on density functional theory
摘要
Abstract
The formation energies,electronic structures and optical properties of O and Na single doped and O-Na co-doped monolayer h-BN are studied by using the first-principles method based on density functional theory.The results show that the doping formation energy is the lowest when O is doped at N position and Na is doped at B position;In the co-doped system,O and Na are ortho-doped,and the doping formation energy is the lowest.Compared with monolayer h-BN,the band gap width of the system is reduced after introducing im-purity atoms,in which O doping is n-type doping,Na doping is p-type doping,and O-Na co-doped h-BN system is a direct band gap material,which is beneficial to improve carrier mobility.In terms of optical prop-erties,the static dielectric constants of Na doped h-BN system and O and Na co-doped h-BN increase,and the imaginary parts of dielectric constants and optical absorption peaks in the low energy region are red-shifted.Among them,the Na doped system has the most significant redshift and the strongest polarization ability.There-fore,Na monodoping and O and Na co-doping are expected to enhance the photocatalytic ability of monolayer h-BN and hence expand its application in photocatalysis materials,optoelectronic devices and other fields.关键词
单层h-BN/第一性原理/掺杂/电子结构/光学性质Key words
Monolayer h-BN/First-principles/Doping/Electronic structure/Optical properties分类
化学引用本文复制引用
周国建,彭章娥,刘琳,罗剑平..基于密度泛函理论下O和Na掺杂单层h-BN的电子结构和光学性质的分析[J].原子与分子物理学报,2024,41(6):6-12,7.基金项目
国家自然科学基金重点项目(12032016) （12032016）
