Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (02): 324-330.doi: 10.3866/PKU.WHXB201112061

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Optical Properties of Cu:MgF2 Crystal

ZHANG Zhi-Yu1,2, HAN Pei-De1,2, ZHANG Cai-Li1,2, ZHANG Xue1,2, SUN Xiang-Lei1,2, LI Yu-Ping1   

  1. 1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
    2. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2011-07-20 Revised:2011-11-16 Published:2012-01-11
  • Contact: HAN Pei-De, LI Yu-Ping E-mail:hanpeide@tyut.edu.cn, hanpeide@126.com; liyuping@tyut.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50874079, 51002102) and Taiyuan Science and Technology Project, China (100115105).

Abstract: Based on the density functional pseudopotential method, the geometries, electronic structures, and optical properties of MgF2 with different atomic fractions of Cu doping (2.08%, 4.16%, and 6.24%) are compared in detail. Cu substitution of the Mg sites induces an effective reduction of the band gap of MgF2; and the band gap is continuously reduced with increasing Cu doping level. Also, the calculations show that the refractive index and absorption increase with increasing Cu doping. More importantly, an absorption around 4 eV is found. The mechanisms of this transition in the doped and undoped materials are discussed. The Cu doped MgF2 system could be a potential candidate for photoelectrochemical applications.

Key words: Density functional theory, Electronic structure, Optical property, Cu, Dope, MgF2

MSC2000: 

  • O641