物理学报Issue(3)：297-303,7.DOI:10.7498/aps.62.037102
纤锌矿BexZn1−xO合金能隙弯曲系数的第一原理研究
First-principles study on the energy bandgap bowing parameter of wurtzite BexZn1−xO∗
摘要
Abstract
First-principles plan-wave pseudopotential method is used to calculate the energy bandgap properties, bowing parameters and structural properties of wurtzite BexZn1−xO alloys. The results show that the energy bandgaps and bowing parameters of BexZn1−xO alloys increase with Be content increasing. We find the energy bandgaps corrected of BexZn1−xO alloys to be in accordance with the experimental value. The reason about the energy bandgap broadening is also analyzed. The average bowing parameter of BexZn1−xO alloys is 6.02 eV, which is in good agreement with previous experimental result. The bowing parameter mostly arises from volume deformation of alloy and charge transfer effect. Futhermore, we analyze the changes of lattice parameter, average bond length and average second-neighboring distance with Be content in BexZn1−xO alloys.关键词
第一性原理/BexZn1−xO/能隙/弯曲系数Key words
first-principles/BexZn1−xO/energy bandgap/bowing parameter引用本文复制引用
郑树文,范广涵,张涛,苏晨,宋晶晶,丁彬彬..纤锌矿BexZn1−xO合金能隙弯曲系数的第一原理研究[J].物理学报,2013,(3):297-303,7.基金项目
“十一五”国家科技支撑计划重大项目(批准号:2006BAJ04A04)和辽宁省教育厅(批准号:2008282)资助的课题 （批准号:2006BAJ04A04）
