物理学报2012，Vol.61Issue(17)：429-438,10.
纤锌矿BeO掺Cd的电子结构与能带特性研究
Study on the electronic structures and energy band properties of Cd-doped wurtzite BeO
摘要
Abstract
The electronic structures and energy band properties of the Cd-doped wurtzite BeO are investigated by plan-wave pseudopotential method with the generalized gradient approximation in the frame of density functional theory. The theoretical results show that the valence band maximum is determined by O 2p states and the conduction band minimum is occupied by Cd 5s and Be 2s orbitals based on the total density of states and partial density of states of Be1-xCdxO alloy. With the Cd content x of Be1-xCdxO increasing, the repulsion effect between Cd 4d and O 2p states is more enhanced and the bandgap of Be1-xCdxO is reduced. At the same time, the bandgap undergoes the direct-indirect-direct transition. In order to obtain the theoretical values in accord with the experimental results, the bandgaps of Be1-xCdxO are corrected. Moreover, the relations among energy bandgap, bowing parameter and lattice constant of the wurtzite BeO-ZnO-CdO ternary alloy are analyzed.关键词
密度泛函理论/Be1-xCdxO/电子结构/能带特性Key words
density-function theory/Be1-xCdXO/electronic structures/energy band properties分类
数理科学引用本文复制引用
郑树文,范广涵,何苗,姚光锐,陈峻,贺龙飞..纤锌矿BeO掺Cd的电子结构与能带特性研究[J].物理学报,2012,61(17):429-438,10.基金项目
国家自然科学基金（批准号：61176043）资助的课题 （）
