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《Journal of Jilin University(Science Edition)》 2015-03
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Optical-Electrical Characteristics of CrSi_2 with Vacancy Defect

YU Lijun;ZHANG Chunhong;ZHANG Zhongzheng;DENG Yongrong;YAN Wanjun;College of Physics,Changchun Normal University;Engineering Center of Avionics Electrical and Information Network,Anshun University;  
The electronic structure and optical properties of CrSi2 with vacancy defect were calculated based on the first principles method,and the photoelectric properties of CrSi2 with Cr or Si vacancy defect were analyzed.The results show that the lattice constants and volume are all decreased with Cr or Si vacancy defect.The band structure becomes intensive and gentle,and moves upward.The band structure of CrSi2 with Si vacancy defect is p type indirect semiconductor with a band gap of 0.35eV;while two new energy levels are induced in the forbidden band with Cr-vacancy defect.Density of states of the valence band top and conduction band bottom are mainly composed of Cr 3d.Si-vacancy defect has a little effect on the density of states;Cr-vacancy defect improves the density of states of the Fermi energy.Compared with that of pure CrSi2,the dielectric peak slightly moves to the lower energy and decreases with vacancy defect,and the absorption index obviously decreases.
【Fund】: 国家自然科学基金(批准号:61404010);; 贵州省自然科学基金(批准号:黔科合J字(2010)2001;黔教科KY(2012)056号)
【CateGory Index】: O472
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