物理学报2012，Vol.61Issue(22)：372-380,9.
Be和Ca掺杂纤锌矿ZnO的晶格常数与能带特性研究
Study on the lattice constants and energy band properties of Be and Ca doped wurtzite ZnO
摘要
Abstract
The lattice constants, energy band properties and formation energies of BexZn1-xO, CayZn1-yO and BexCauZn1-x-yO alloys of Be and Ca doped wurtzite ZnO alloys are calculated by the plan-wave pseudopotential method with GGA in density functional theory (DFF). The theoretical results show the lattice constants of BexZn1-xO alloy decrease with Be content increasing, which is contrary to the scenario of CavZn1-yO alloy. For the energy band properties of BexZn1-xO and CauZn1-yO alloys, the valence band maxima (VBM) are determined by O 2p states and the conduction band minima (CBM) is occupied by Zn 4s states, and their band gaps are broadened when Be or Ca content is increased. The lattice constant of Be0.125Ca0.125Zn0.75O alloy of Be and Ca co-doped ZnO is matched with that of ZnO and its energy bandgap is greater than that of ZnO, so Be0.125Ca0.125Zn0.75O/ZnO structure is suitable for high-quality ZnO based device. In addition, the stability of Be0.125Ca0.125Zn0.750 alloy is also analysed.关键词
密度泛函理论/BexCyZn1-x-yO/晶格常数/能带特性Key words
density-function theory (DFT)/BezCayZn1-x-yO/lattice constants/energy band properties分类
信息技术与安全科学引用本文复制引用
郑树文,范广涵,章勇,何苗,李述体,张涛..Be和Ca掺杂纤锌矿ZnO的晶格常数与能带特性研究[J].物理学报,2012,61(22):372-380,9.基金项目
国家自然科学基金（批准号：61176043）和广东省战略性新兴产业专项资金（批准号：2010A081002005,2011A081301003）资助的课题. （）
