物理学报Issue(23)：233101-1-233101-6,6.DOI:10.7498/aps.62.233101
B-Al共掺杂3C-SiC的第一性原理研究
First principle study on B-Al co-doped 3C-SiC
摘要
Abstract
The lattice parameters, band structure, density of states, effective mass, carrier concentration and electrical resistivity of 3C-SiC in different doped forms (undoped, B-doped, Al-doped and B-Al co-doped) are calculated using the plane wave ultrasoft pseudopotential based on density functional theory. Calculations indicate that as the B or Al replaces Si atoms, both the conduction band and valence band shift to higher energy level. The top of valence band shifts quicker, resulting in the decrease of the band gap. B-Al co-doped 3C-SiC shows the narrowest bandgap while the pure one has the widest. Effective mass of B-doped 3C-SiC decreases but that of Al-doped 3C-SiC increases;while B-Al co-doped 3C-SiC effective mass, whose value approaches to the undoped, can be understood in terms of different compensation. As the acceptor impurities, B and Al will greatly increase the carrier density of valence band top, and the carrier density of the co-doped is three times as Large as the B-doped or Al-doped 3C-SiC. In addition, B-Al co-doping has the lowest resistivity among the four doping forms displaying its significant advantages in electrical property.关键词
3C-SiC/B-Al共掺杂/电阻率/第一性原理Key words
3C-SiC/B-Al codoping/electrical resistivity/first principles引用本文复制引用
周鹏力,史茹倩,何静芳,郑树凯..B-Al共掺杂3C-SiC的第一性原理研究[J].物理学报,2013,(23):233101-1-233101-6,6.基金项目
国家自然科学基金(批准号:61204079,61306098)资助的课题.*Project supported by the National Natural Science Foundation of China (Grant Nos.61204079,61306098) （批准号:61204079,61306098）
