物理化学学报 >> 2008, Vol. 24 >> Issue (01): 61-66.doi: 10.3866/PKU.WHXB20080111

研究论文 上一篇    下一篇

N掺杂p-型ZnO的第一性原理计算

陈琨; 范广涵; 章勇; 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:2007-08-13 修回日期:2007-09-04 发布日期:2008-01-05
  • 通讯作者: 范广涵 E-mail:chk0521@163.com

First-Principle Calculation of Nitrogen-Doped p-Type ZnO

CHEN Kun; FAN Guang-Han; ZHANG Yong; DING Shao-Feng   

  1. Institute of Optoelectronic Material and Technology, South China Normal University, Guangzhou 510631, P. R. China
  • Received:2007-08-13 Revised:2007-09-04 Published:2008-01-05
  • Contact: FAN Guang-Han E-mail:chk0521@163.com

摘要: 采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法, 计算了纤锌矿ZnO和N掺杂p-型ZnO晶体的电子结构, 分析了N掺杂p-型ZnO晶体的能带结构、电子态密度、差分电荷分布以及H原子和N2分子对p-型掺杂ZnO的影响.

关键词: 密度泛函理论, 第一性原理, 超软赝势方法, N掺杂纤锌矿ZnO

Abstract: The electronic structures of pure and N-doped wurtzite ZnO were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state, the difference charge density, and the influence of p-type ZnO by H atom and N2 molecule were studied.

Key words: Density functional theory, First-principle, Ultrasoft pseudopotential method, N-doped wurtzite ZnO

MSC2000: 

  • O641