物理化学学报 >> 2011, Vol. 27 >> Issue (12): 2805-2813.doi: 10.3866/PKU.WHXB20112805

理论与计算化学 上一篇    下一篇

黄铜矿型半导体材料CuAlX2 (X=S, Se, Te)的电子结构和光学性质

周和根1, 陈虹1, 陈懂1, 李奕1,2, 丁开宁1, 黄昕1,3, 章永凡1   

  1. 1. 福州大学化学化工学院, 福州 350108;
    2. 福建省光催化重点实验室—省部共建国家重点实验室培育基地, 福州 350002;
    3. 结构化学国家重点实验室, 福州 350002
  • 收稿日期:2011-07-26 修回日期:2011-09-28 发布日期:2011-11-25
  • 通讯作者: 章永凡 E-mail:zhangyf@fzu.edu.cn
  • 基金资助:

    国家自然科学基金(90922022)和福州大学科技发展基金(2008-XQ-07)资助项目

Electronic Structures and Optical Properties of CuAlX2 (X=S, Se, Te) Semiconductors with a Chalcopyrite Structure

ZHOU He-Gen1, CHEN Hong1, CHEN Dong1, LI Yi1,2, DING Kai-Ning1, HUANG Xin1,3, ZHANG Yong-Fan1   

  1. 1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
    2. State Key Laboratory Breeding Base of Photocatalysis, Fuzhou 350002, P. R. China;
    3. State Key Laboratory of Structural Chemistry, Fuzhou 350002, P. R. China
  • Received:2011-07-26 Revised:2011-09-28 Published:2011-11-25
  • Contact: ZHANG Yong-Fan E-mail:zhangyf@fzu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (90922022) and Science and Technology Development Fund of Fuzhou University, China (2008-XQ-07).

摘要: 采用基于赝势平面波基组的密度泛函理论方法, 研究具有黄铜矿结构的CuAlX2 (X=S, Se, Te)晶体的电子结构, 并预测了它们的线性和非线性光学性质. 结果表明: 这些化合物具有相似的能带结构, 带隙随X原子从S→Se→Te 依次减小. 三种晶体的静态介电常数、静态折射率和静态倍频系数d36的变化情况与带隙的变化相反, 随着X原子自S→Se→Te改变依次递增, 但静态双折射率依次递减. 该系列化合物的倍频效应主要来源于价带顶附近的占据能带向以Al 和X原子的p 电子态为主要成分的空带之间的跃迁. 在三种晶体中, CuAlTe2除静态双折射率偏小外,其它光学性能要优于CuAlS2和CuAlSe2.

关键词: 密度泛函理论, 电子结构, 光学性质, 二阶倍频效应, 黄铜矿

Abstract: Density functional theory (DFT) based on the pseudo-potential plane wave basis set was used to investigate the electronic structures and optical properties of CuAlX2 (X=S, Se, Te) crystals with a chalcopyrite structure. The results indicate that these compounds have a similar band structure and the bandgap decreases from S to Te. Except for the static birefringence, which is just opposite to a change in the bandgap, the static dielectric constant, refractive index and second harmonic generation (SHG) coefficient d36 of this series of compounds increased from S to Te. The SHG response of the three semiconductors can be attributed to transitions from the occupied bands near the top of the valence band to the unoccupied bands that are contributed to by the p states of the Al and X atoms. Among the three crystals, the optical properties of the CuAlTe2 crystal are better than those of CuAlS2 and CuAlSe2 crystals except that the corresponding static birefringence is too small.

Key words: Density functional theory, Electronic structure, Optical property, Second harmonic generation, Chalcopyrite

MSC2000: 

  • O641