| 镧系掺杂ZnO的电子结构和光学性质 |
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| 引用本文： | 白玲玲,林志萍,董华锋,吴福根.镧系掺杂ZnO的电子结构和光学性质[J].广东工业大学学报,2021,38(2):66-72. |
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| 作者姓名： | 白玲玲 林志萍 董华锋 吴福根 |
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| 作者单位： | 1. 广东工业大学 物理与光电工程学院 广东 广州 510006;2. 广东工业大学 材料与能源学院 广东 广州 510006 |
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| 基金项目： | 国家自然科学基金资助项目(11604056)；广东省自然科学基金资助项目(2018A030313272) |
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| 摘 要： | 通过第一性原理计算研究了镧系元素掺杂ZnO的电子结构和光学性质。结果表明: 单层ZnO中掺杂形成能低于体ZnO的形成能。较Zn原子而言, 具有更大原子半径的镧系原子的引入使得掺杂后的ZnO的晶格常数变大。镧系元素的4f电子与O的2s和Zn的3p、4s轨道电子的杂化使非磁性的ZnO在掺入单个镧系原子后呈现出一定的铁磁性。镧系元素掺杂ZnO使体系的价带和导带之间出现了杂质能级, 这使带隙减小从而提高了ZnO的导电能力; Eu/La/Ce掺杂ZnO的光吸收谱在近红外区域出现了新的吸收峰。随Eu/Ce-Oi双缺陷的形成, 氧间隙明显地改变了ZnO的光学性质。
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| 关 键 词： | 镧系掺杂ZnO 电子结构 光学性质 缺陷对 |
| 收稿时间： | 2020-09-22 |
Electronic Structure and Optical Properties of Lanthanide Doping ZnO |
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| Bai Ling-ling,Lin Zhi-ping,Dong Hua-feng,Wu Fu-gen.Electronic Structure and Optical Properties of Lanthanide Doping ZnO[J].Journal of Guangdong University of Technology,2021,38(2):66-72. |
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| Authors: | Bai Ling-ling Lin Zhi-ping Dong Hua-feng Wu Fu-gen |
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| Affiliation: | 1. School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China;2. School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China |
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| Abstract: | The electronic structure and optical properties of lanthanide doping ZnO are investigated by first-principles calculation. The formation energy of lanthanide doping in SL(single-layer)-ZnO structure that is lower than in bulk-ZnO structure. The magnetism of ZnO will change along with single lanthanide atom doping from nonmagnetic to ferromagnetic, which roots in orbital hybridization of 4f of lanthanide, O-2p and Zn-3p and-4s. Impurities level formed in CBM (conduction-band minimum) or VBM (valence-band maximum) along with lanthanide doped will reduce the band gap and improve the conductivity of materials. For Eu/La/Ce doping ZnO, new absorbing peak will be formed in infrared regions, and Eu/Ce-Oi double defects will obviously improve its optical properties. |
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| Keywords: | lanthanide doping ZnO electronic structure optical properties defect pair |
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