First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO3

Yun Jiangni; Zhang Zhiyong; Deng Zhouhu; Zhang Fuchun

Chin. J. Semicond. > 2006, Volume 27 > Issue 9 > 1537-1542

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First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO3

Yun Jiangni, Zhang Zhiyong, Deng Zhouhu and Zhang Fuchun

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Abstract: The electronic structure,including band structure,density of states (DOS),and partial density of states of SrTi1-xSbxO.3 with x=0,0.125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-soft pseudo-potential technology based on density function theory.The calculated results reveal that due to the electron doping,the Fermi level moves into the conduction bands for SrTi1-xSbxO.3 with x=0.125 and the system shows metallic behavior.In addition,the DOS moves towards low energy and the optical band gap is broadened.The wide band gap and the low density of the states in the conduction band result in the transparency of the films.

Key words: first principles, SrTiO3, Sb-doping, electronic structure, transparent films

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Yun Jiangni, Zhang Zhiyong, Deng Zhouhu, Zhang Fuchun. First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO3[J]. Journal of Semiconductors, 2006, 27(9): 1537-1542.

Yun J N, Zhang Z Y, Deng Z H, Zhang F C. First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO3[J]. Chin. J. Semicond., 2006, 27(9): 1537.

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Received: 18 August 2015 Revised: 15 May 2006 Online: Published: 01 September 2006

The electronic structure,including band structure,density of states (DOS),and partial density of states of SrTi1-xSbxO.3 with x=0,0.125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-soft pseudo-potential technology based on density function theory.The calculated results reveal that due to the electron doping,the Fermi level moves into the conduction bands for SrTi1-xSbxO.3 with x=0.125 and the system shows metallic behavior.In addition,the DOS moves towards low energy and the optical band gap is broadened.The wide band gap and the low density of the states in the conduction band result in the transparency of the films.

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