| Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO |
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| 作者姓名： | 郑树文 范广涵 何苗 张涛 |
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| 基金项目： | 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);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 BexZnl-xOl-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.
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| 关 键 词： | 能带特性 氧化锌 纤锌矿 掺杂 电子结构 属性 第一原理方法 直接带隙 |
Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO |
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| Zheng Shu-Wen,Fan Guang-Han,He Miao,Zhang Tao.Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO[J].Chinese Physics B,2014(6):426-432. |
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| Authors: | Zheng Shu-Wen Fan Guang-Han He Miao Zhang Tao |
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| 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 Be0.375Zn0.625O0.75S0.25alloy is suitable for serving as the blocking material for a high-quality ZnO-based device. |
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| Keywords: | first-principle BexZn-xO-ySy alloy electronic structure band gap modulation |
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