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《Acta Physica Sinica》 2007-06
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Electronic structure and optical properties of ZnO doped with transition metals

Shen Yi-Bin 1) Zhou Xun 2) Xu Ming 1)3) Ding Ying-Chun 1) Duan Man-Yi 1) Linghu Rong-Feng 2) Zhu Wen-Jun 1)4) 1)(Laboratory for Low-dimensional Structure Physics, Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068, China)2)(Department of Physical and Electronic Science,Guizhou Normal University, Guiyang 550001,China)3) (College of Electronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065,China)4) (Key Lab for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China)  
The electronic and optical properties of ZnO doped with 3d transition metals with wurtzite structure are studied with density functional theory based on ultra-soft psuedopotential. The cohesive energy, density of state, band structure, and optical absorption properties are calculated. Furthermore, we analyzed the change of electron structure, bonding and optical properties after doping in comparison with the experimental results.
【Fund】: 贵州省科学技术基金(批准号:黔科通J合[2006]2004)资助的课题~~
【CateGory Index】: O472.3
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