| 基于Fe/Ni共掺杂CdS的电子结构和光学性质 |
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| 引用本文： | 张天宇,赵瑞,李雪飞,刘霏凝.基于Fe/Ni共掺杂CdS的电子结构和光学性质[J].吉林大学学报(理学版),2021,58(6):1467-1472. |
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| 作者姓名： | 张天宇 赵瑞 李雪飞 刘霏凝 |
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| 作者单位： | 1. 吉林师范大学 计算机学院, 吉林 四平136000； 2. 吉林师范大学 信息技术学院, 吉林 四平136000 |
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| 摘 要： | 利用第一性原理计算方法，研究Fe/Ni单（共）掺杂对CdS几何结构、电子结构和光学性质的影响. 结果表明，Fe/Ni单（共）掺杂使带隙发生窄化，（Fe，Ni）共掺杂使带隙中出现更多的杂质能级，这些杂质能级主要来自Fe 3d态、Ni 3d态和S 3p态电子相互间的杂化作用; （Fe，Ni）共掺杂远大于单掺杂CdS的光吸收强度，（Fe，Ni）共掺杂的协同作用可大幅度提高CdS对可见光的响应能力和光催化活性.
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| 关 键 词： | 第一性原理 硫化镉 共掺杂 电子结构 光学性质 |
Electronic Structures and Optical Properties Based on Fe/Ni Co-doped CdS |
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| ZHANG Tianyu,ZHAO Rui,LI Xuefei,LIU Feining.Electronic Structures and Optical Properties Based on Fe/Ni Co-doped CdS[J].Journal of Jilin University: Sci Ed,2021,58(6):1467-1472. |
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| Authors: | ZHANG Tianyu ZHAO Rui LI Xuefei LIU Feining |
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| Institution: | 1. College of Computer, Jilin Normal University, Siping 136000, Jilin Province, China； 2. College of Information Technology, Jilin Normal University, Siping 136000, Jilin Province, China |
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| Abstract: | The geometric structure, electronic structure and optical properties of Fe/Ni mono-doped (co-doped) sphalerite CdS were studied based on the first-principles calculation method. The results show that the band gap is narrowed by Fe/Ni mono-doped (co-doped), more impurty leves appear in the band gap due to (Fe,Ni) co-doped, these impurities are mainly provided by the Fe 3d, Ni 3d and S 3p state electronic mutual hybridization effect. The light absorption intensity of (Fe,Ni) co-doped CdS is much higher than that of mono-doped CdS. The synergistic effect of (Fe,Ni) co-doped can greatly improve the ability of the CdS to visible light and light catalytic activity. |
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| Keywords: | first-principle cadmium sulfide co-doped electronic structure optical property |
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