中国物理B ›› 2014, Vol. 23 ›› Issue (6): 66301-066301.doi: 10.1088/1674-1056/23/6/066301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

郑树文, 范广涵, 何苗, 张涛   

  1. Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China
  • 收稿日期:2013-11-11 修回日期:2014-02-22 出版日期:2014-06-15 发布日期:2014-06-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 61078046), the Special Funds for Provincial Strategic and Emerging Industries Projects of Guangdong Province, China (Grant No. 2012A080304016), and the Youth Foundation of South China Normal University, China (Grant No. 2012KJ018).

Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

Zheng Shu-Wen (郑树文), Fan Guang-Han (范广涵), He Miao (何苗), Zhang Tao (张涛)   

  1. Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China
  • Received:2013-11-11 Revised:2014-02-22 Online:2014-06-15 Published:2014-06-15
  • Contact: Zheng Shu-Wen E-mail:LED@scnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 61078046), the Special Funds for Provincial Strategic and Emerging Industries Projects of Guangdong Province, China (Grant No. 2012A080304016), and the Youth Foundation of South China Normal University, China (Grant No. 2012KJ018).

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摘要： The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy (Be- and S-doped wurtzite ZnO) are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap semiconductor, the valence band maximum (VBM) and the conduction band minimum (CBM) of BexZn1-xO1-ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1-xO1-ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZn1-xO1-ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1-xO1-ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.

关键词: first-principle, BexZn1-xO1-ySy alloy, electronic structure, band gap modulation

Abstract: The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy (Be- and S-doped wurtzite ZnO) are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap semiconductor, the valence band maximum (VBM) and the conduction band minimum (CBM) of BexZn1-xO1-ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1-xO1-ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZn1-xO1-ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1-xO1-ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.

Key words: first-principle, BexZn1-xO1-ySy alloy, electronic structure, band gap modulation

中图分类号:  (First-principles theory)

  • 63.20.dk
73.20.At (Surface states, band structure, electron density of states) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Be (Transition metals and alloys)