原子与分子物理学报2017，Vol.34Issue(6)：1187-1192,6.DOI:10.3969/j.issn.1000-0364.2017.06.032
B、N单掺杂3C-SiC电子结构和光学性质的第一性原理研究
First-principles study on the electronic structures and optical properties of B, N single-doped 3C-SiC
摘要
Abstract
The electronic structures and optical properties of 3 C-SiC with B doping and N doping were calculat-ed by density functional theory( DFT) of the first-principles pseudo potential wave method. The calculated re-sults show that element doping can change the electron structures of 3 C-SiC near the Fermi surface. B doped 3C-SiC leads to the decrease of band gap, the shift up of the top of the valence band , and the shift into the va-lence band of Fermi level, formation of p-type semiconductor. N doped 3C-SiC leads to the decrease of band gap width, the shift down of the bottom of conduction band, and the shift into the conduction band of Fermi lev-el, formation of n-type semiconductor;Doping can effectively change the optical properties of the material, im-prove the refractive index and the extinction coefficient of 3C-SiC in the low energy region, and enhance the in-frared absorption.关键词
3C-SiC/掺杂/电子结构/光学性质/第一性原理Key words
3 C-SiC/Doped/Electronic Structures/Optical Properties/First Principles分类
数理科学引用本文复制引用
杨云飞,张晋敏,范梦慧,李鑫..B、N单掺杂3C-SiC电子结构和光学性质的第一性原理研究[J].原子与分子物理学报,2017,34(6):1187-1192,6.基金项目
国家自然科学基金(61264004) （61264004）
贵州省教育厅"125"重大科技专项(黔教合重大专项字[2012]003) （黔教合重大专项字[2012]003）
贵州省高层次创新型人才培养项目(黔科合人才[2015]4015) （黔科合人才[2015]4015）
贵州大学研究生重点课程(贵大研ZDKC[2015]026) （贵大研ZDKC[2015]026）
贵州省科技合作计划项目(黔科合LH字[2015]7218) （黔科合LH字[2015]7218）
