高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 29.

• 研究论文 • 上一篇    下一篇

掺杂CuAlO2 的电子结构的第一原理的研究

高海根, 周建, 卢明辉, 陈延峰   

  1. 南京大学材料科学与工程系固态微结构国家重点实验室, 南京, 210093
  • 收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
  • 通讯作者: 卢明辉. E-mail: zhoujian@gmail.com
  • 基金资助:

    Supported by the State Key Program for Basic Research of China and the National Nature Science Foundation of China(No. 50632030) and Changjiang Scholars and Innovative Research Team in University(PCSIRT).

First-principles Study of Electronic Structure of Doped CuAlO2

GAO Hai-Gen, ZHOU Jian, LU Ming-Hui*, CHEN Yan-Feng   

  1. National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering, Nanjing University, Nanjing 210093, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: LU Ming-Hui. E-mail: zhoujian@gmail.com
  • Supported by:

    Supported by the State Key Program for Basic Research of China and the National Nature Science Foundation of China(No. 50632030) and Changjiang Scholars and Innovative Research Team in University(PCSIRT).

摘要:

采用第一性原理的方法研究了掺Mg, Be和S的CuAlO2的电子结构及电导率的变化情况. 结果表明掺Mg可以减少空穴的有效质量, 并解释了实验中观察到的掺Mg的CuAlO2电导率的提高的现象. 同时, 计算了掺Be和S的CuAlO2的电子结构, 发现结果与掺Mg的相似. 因此, 掺Be和S也能提高CuAlO2的电导率.

关键词: 第一性原理的方法; CuAlO2; 电导率; P-型掺杂

Abstract:

We used first-principles method to study the electronic properties and conductivity of CuAlO2 doped with Mg, Be and S. The results show that the number of carriers increases and the effective masses reduce in the Mg doped CuAlO2, which can explain the enhanced conductivity of CuAlO2 by Mg doping observed in the experiment. We also calculated electronic structure of CuAlO2 doped with Be and S, and found the results are similar to that of Mg doped one. It isbelieved that the Be and S doped CuAlO2 also have higher conductivity than the pure one.

Key words: First-principles method; CuAlO2; Conductivity; p-Type doping

TrendMD: