| First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te） |
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| 引用本文： | 欧阳楚英,熊志华,欧阳企振,刘国栋,叶志清,雷敏生.First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te）[J].中国物理 B,2006,15(7):1585-1590. |
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| 作者姓名： | 欧阳楚英 熊志华 欧阳企振 刘国栋 叶志清 雷敏生 |
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| 作者单位： | Department of Physics, Jiangxi Normal University, Nanchang 330027, China;Key Laboratory for Opto-electronics of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013, China;Department of Physics, Jiangxi Normal University, Nanchang 330027, China;Key Laboratory for Opto-electronics of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013, China;Department of Physics, Jiangxi Normal University, Nanchang 330027, China;Key Laboratory for Opto-electronics of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013, China;Department of Physics, Jiangxi Normal University, Nanchang 330027, China;Department of Physics, Jiangxi Normal University, Nanchang 330027, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No 10564002)
and the Open Foundations of Key Laboratory for Opto--electronics of Jiangxi Province, China (Grant Nos 2004003 and 2004008), the Natural Science Foundation of Jiangx |
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| 摘 要： | The electronic and optical properties of zincblende ZnX（X=S, Se, Te） and ZnX：Co are studied from density functional theory （DFT） based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant （about 0.6%-0.9%）. This is mainly due to the shortened Co-X bond length. The （partial） density of states （DOS） is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region.
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| 关 键 词： | 第一法则 光特性 磁半导体 原理计算 |
| 收稿时间： | 2005-12-22 |
| 修稿时间： | 4/3/2006 12:00:00 AM |
First principles study on the structural,electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX (X=S, Se, Te) |
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| Ouyang Chu-Ying,Xiong Zhi-Hu,Ouyang Qi-Zhen,Liu Guo-Dong,Ye Zhi-Qing and Lei Min-Sheng.First principles study on the structural,electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX (X=S, Se, Te)[J].Chinese Physics B,2006,15(7):1585-1590. |
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| Authors: | Ouyang Chu-Ying Xiong Zhi-Hu Ouyang Qi-Zhen Liu Guo-Dong Ye Zhi-Qing and Lei Min-Sheng |
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| Institution: | Department of Physics, Jiangxi Normal University, Nanchang 330027, China; Department of Physics, Jiangxi Normal University, Nanchang 330027, China;Key Laboratory for Opto-electronics of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013, China; Key Laboratory for Opto-electronics of Jiangxi Province,Jiangxi Science & Technology Normal University,Nanchang 330013, China |
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| Abstract: | The electronic and optical properties of zincblende ZnX(X=S, Se, Te) and
ZnX:Co are studied from density functional theory (DFT) based first principles
calculations. The local crystal structure changes around the Co atoms in the lattice
are studied after Co atoms are doped. It is shown that the Co-doped materials have
smaller lattice constant (about 0.6%--0.9%). This is mainly due to the shortened
Co--X bond length. The (partial) density of states (DOS) is calculated and
differences between the pure and doped materials are studied. Results show that for
the Co-doped materials, the valence bands are moving upward due to the existence of
Co 3d electron states while the conductance bands are moving downward due to the
reduced lattice constants. This results in the narrowed band gap of the doped
materials. The complex dielectric indices and the absorption coefficients are
calculated to examine the influences of the Co atoms on the optical properties.
Results show that for the Co-doped materials, the absorption peaks in the high
wavelength region are not as sharp and distinct as the undoped materials, and the
absorption ranges are extended to even higher wavelength region. |
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| Keywords: | first principles diluted magnetic semiconductors optical properties electronic properties |
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