铟对Bi_2Te_3光电性质的影响Influence of indium on the electronic structure and optical properties of Bi_2Te_3
何卫中;方志杰;
摘要(Abstract):
采用基于第一性原理的密度泛函理论平面波超软势法,对InxBi2-xTe3晶体的电子结构进行了模拟计算.系统分析了形成能、能带结构、电子态密度以及复介电函数.计算结果表明:在In的比例x小于0.4的范围内,InxBi2-xTe3仍属于半导体材料,但从直接能隙变为间接能隙,能隙宽度也随着In增加而减小.
关键词(KeyWords): InxBi2-xTe3;第一性原理;电子结构;复介电函数
基金项目(Foundation): 国家自然科学基金(11147195);; 广西理工实验中心经费(LGZXKF201204)资助
作者(Author): 何卫中;方志杰;
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