Citation: ZHANG Zhi-Yu, HAN Pei-De, ZHANG Cai-Li, ZHANG Xue, SUN Xiang-Lei, LI Yu-Ping. Electronic Structures and Optical Properties of Cu:MgF₂ Crystal[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 324-330. doi: 10.3866/PKU.WHXB201112061 shu

Electronic Structures and Optical Properties of Cu:MgF₂ Crystal

ZHANG Zhi-Yu ^1,2 ,
HAN Pei-De ^1,2, ,
ZHANG Cai-Li ^1,2 ,
ZHANG Xue ^1,2 ,
SUN Xiang-Lei ^1,2 ,
LI Yu-Ping ^1,

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 Date: 20 July 2011
Available Online: 6 December 2011
Fund Project: 国家自然科学基金(50874079, 51002102) (50874079, 51002102)太原市科技项目(100115105)资助 (100115105)

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.
- Density functional theory,
- Electronic structure,
- Optical property,
- Cu,
- Dope,
- MgF₂
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Electronic Structures and Optical Properties of Cu:MgF₂ Crystal