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《半导体学报(英文版)》 2015-01
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First-principles study on electronic structure and conductivity of Sn-doped Ga_(1:375)In_(0:625)O_3

Zhao Yinnü;Yan Jinliang;Xu Chengyang;Dean’s Office, Ludong University;School of Physics and Optoelectronic Engineering, Ludong University;  
The structural properties, band structures and densities of states of Sn-doped Ga1:375In0:625O3 with a Sn atom substituting for the Ga atom or a Sn atom substituting for the In atom are calculated by using the firstprinciples method. The substitution of the Sn atom for the Ga atom in Ga1:375In0:625O3(Ga1:25In0:625Sn0:125O3/has larger lattice parameters and stronger Sn–O ionic bonds than that of the substitutional doping of the Sn atom for the In atom in Ga1:375In0:625O3(Ga1:375In0:5Sn0:125O3/. Results show that the Sn atom is preferentially substituted for the In atom in Sn-doped Ga1:375In0:625O3. Sn-doped Ga1:375In0:625O3 exhibits n-type metallic conductivity,and the impurity bands are mainly provided by the Sn 5s states. The optical band gap of Ga1:375In0:5Sn0:125O3is larger than that of Ga1:25In0:625Sn0:125O3. Ga1:25In0:625Sn0:125O3 has a smaller electron effective mass and a slightly larger mobility. However, Ga1:375In0:5Sn0:125O3 has a larger relative electron number and a slightly higher conductivity.
【Fund】: Project supported by the National Natural Science Foundation of China(No.10974077);; the Innovation Project of Shandong Graduate Education China(No.SDYY13093)
【CateGory Index】: O481
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