物理化学学报 >> 2007, Vol. 23 >> Issue (10): 1498-1502.doi: 10.3866/PKU.WHXB20071003

研究论文 上一篇    下一篇

Mg、Zn掺杂AlN电子结构的第一性原理计算

张丽敏; 范广涵; 丁少锋   

  1. 华南师范大学光电子材料与技术研究所, 广州 510631
  • 收稿日期:2007-04-25 修回日期:2007-05-28 发布日期:2007-10-01
  • 通讯作者: 范广涵 E-mail:limin209@126.com

First-principles Calculation of AlN Electronic Structure by Doping with Mg and Zn

ZHANG Li-Min; FAN Guang-Han; DING Shao-Feng   

  1. Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou 510631, P. R. China
  • Received:2007-04-25 Revised:2007-05-28 Published:2007-10-01
  • Contact: FAN Guang-Han E-mail:limin209@126.com

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摘要： 采用密度泛函理论(DFT)的第一性原理平面波超软赝势方法, 对Mg、Zn 掺杂AlN 的32 原子超原胞体系进行了几何结构优化, 从理论上给出了掺杂和非掺杂体系的晶体结构参数, 对纤锌矿结构AlN 晶体及AlN:Mg、AlN: Zn 的结构、能带、结合能、电子态密度、集居数、差分电荷分布进行计算和分析. 计算结果表明, AlN:Mg、AlN: Zn 都能提供很多的空穴态, 形成p 型电导, 并且Mg是较Zn 更好的p型掺杂剂.

关键词: AlN, p型掺杂, 电子结构, 密度泛函理论, 第一性原理

Abstract: The geometry structure of Mg, Zn doped 32-atom supercell of AlN was optimized by adopting the method of ultra-soft pseudopotential technology of total energy-plane wave based upon the density functional theory(DFT). Cell parameters of both doped and undoped were calculated theoretically. Band structures, binding energies,partial density of states, mulliken charges, and electron density differences of doped AlN crystals were calculated and analyzed in detail. The results revealed that Mg , Zn substituting for Al provided many states of holes. The p-type conduction was obtained. And Mg was a better p-type dopant than Zn.

Key words: AlN, p-type doped, Electronic structure, Density functional theory, First-principles