红外与毫米波学报2012，Vol.31Issue(5)：411-415,461,6.DOI:10.3724/SP.J.1010.2012.00411
HSE方法研究Cd1-xZnxTe合金的性质
Cd1-x Znx Te alloys properties studied with the Heyd-Scuseria-Ernzerhof screened hybrid density functional
摘要
Abstract
Heyd-Scuseria-Ernzerh of screened hybrid density functional was used to calculate the band gap and the formation enthalpy of Cd1-χZnχTe alloys, which are much more accurate than the traditional GGA methods. Special quasiran-dom structure was used to describe the disordered Cd1-χZnχTe alloys. The band gap bowing parameter of Cd1-χZnχTe alloys is 0.266eV, which is consistent with the experimental value of about 0.254eV. The calculated results show that the formation enthalpy of Cd1-χZnχTe alloys is relatively high, especially for Cd1-χZnχTe alloy (25. 60meV/atom). The difference between local bond lengths of Cd-Te and Zn-Te that are very close to those in bulk CdTe and ZnTe is quite large, indicating that the large relaxation exists in these alloys and this relaxation may lead to the large formation enthalpy described above.关键词
Cd1-xZnxTe合金/HSE杂化势/形成焓/光学带隙/第一性原理Key words
Cd1-χZnχTe alloys/HSE screened hybrid density functional/formation enthalpy/band gap/first principle分类
信息技术与安全科学引用本文复制引用
徐海涛,徐闰,王林军,朱燕艳..HSE方法研究Cd1-xZnxTe合金的性质[J].红外与毫米波学报,2012,31(5):411-415,461,6.基金项目
上海市重点学科(S30107) （S30107）
上海市科委重点项目资助(11530500200) （11530500200）
上海市教育委员会科研创新项目资助(12ZZ096) （12ZZ096）
