准粒子
六方氮化硼
密度泛函理论
GW近似
带隙
空位缺陷
材料科学
激子
从头算
物理
电子结构
凝聚态物理
原子物理学
量子力学
超导电性
石墨烯
作者
Alexander Kirchhoff,Thorsten Deilmann,Peter Krüger,Michael Rohlfing
出处
期刊:Physical review
日期:2022-07-14
卷期号:106 (4)
被引量:10
标识
DOI:10.1103/physrevb.106.045118
摘要
While the optical band gap of pristine hexagonal boron nitride (hBN) is about 6 eV, emissions from defects in the visible regime with single-photon characteristics have been observed in experiment for a long time. To tackle the question which kind of defects are responsible for these emissions, many ab initio studies have been conducted. Most of them are on the level of density-functional theory (DFT). While DFT provides an efficient method to obtain band dispersion and optimal structure, it lacks the ability to calculate the quasiparticle energy levels correctly. In this work, we employ an efficient approximation of the $GW$ theory to calculate quasiparticle energy levels of small atomic defects: Two carbon substitutions ${\mathrm{C}}_{\mathrm{N}}$ and ${\mathrm{C}}_{\mathrm{B}}$, the nitrogen vacancy ${\mathrm{V}}_{\mathrm{N}}$, and the divacancy ${\mathrm{V}}_{\text{NB}}$. Optical spectra are calculated by solving the Bethe-Salpeter equation. The defect systems which are examined in this work allow for transitions between intrinsic states of hBN and deep defect states which lie inside the band gap, resulting in bright excitons at $\ensuremath{\sim}2\phantom{\rule{0.16em}{0ex}}\mathrm{eV}$.
科研通智能强力驱动
Strongly Powered by AbleSci AI