纤锌矿BeO掺Cd的电子结构与能带特性研究

郑树文; 范广涵; 何苗; 姚光锐; 陈峻; 贺龙飞

华南师范大学光电子材料与技术研究所,广州,510631

华南师范大学光电子材料与技术研究所,广州510631 广东工业大学实验教学中心,广州510006

Study on the electronic structures and energy band properties of Cd-doped wurtzite BeO

摘要: 采用基于密度泛函理论平面波赝势方法, 对纤锌矿BeO掺Cd的Be1-xCdxO合金进行电子结构与能带特性研究. 结果表明： Be1-xCdxO的价带顶始终由O 2p电子态决定, 而导带底由Be 2s和Cd 5s的电子态决定.随着Be1-xCdxO合金的Cd掺杂量增加, Cd 4d与O 2p的排斥效应逐渐加强, 同时Be1-xCdxO的带隙逐渐变小, 出现＂直接-间接-直接＂的带隙转变. 为了使理论值与实验值相一致, 对Be1-xCdxO带隙进行修正, 并分析了纤锌矿BeO-ZnO-CdO三元合金的带隙和弯曲系数与晶格常数的关系.

关键词:

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.

纤锌矿BeO掺Cd的电子结构与能带特性研究

华南师范大学光电子材料与技术研究所,广州,510631

华南师范大学光电子材料与技术研究所,广州510631 广东工业大学实验教学中心,广州510006

关键词:

Study on the electronic structures and energy band properties of Cd-doped wurtzite BeO

华南师范大学光电子材料与技术研究所,广州,510631

华南师范大学光电子材料与技术研究所,广州510631 广东工业大学实验教学中心,广州510006

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