Aluminum and silver doped effects on the electrical structure and optical properties of SnO2
Aluminum and silver doped effects on the electrical structure and optical properties of SnO2
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DOI：
10.1016/j.jpcs.2020.109763
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发表时间：
2021
影响因子：
4
通讯作者：
Shuai‐Xia Xu;Dongbo Li;Juan Guo;Yongle Hu;Ping Yang
中科院分区：
文献类型：
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作者：
Shuai‐Xia Xu;Dongbo Li;Juan Guo;Yongle Hu;Ping Yang
研究了Al和银掺杂对SnO 2电学结构和光学性质的影响。采用基于密度泛函理论的平面波赝势方法对SnO 2：Ag/Al体系进行了理论计算。分析了它们的能带结构、态密度、缺陷形成能和光学性质，以检测它们的不同性能。结果表明，Al元素的加入能显著降低单受主Ag杂质能级的电离能。受主AlSns的形成能明显低于AgSn，Ag-Al共掺杂体系中复合缺陷的形成低于AlSn。此外，掺杂元素使体系的吸收边发生红移。这为光电器件的设计提供了一种可能的方法。
We investigated the aluminum and silver doped effects on the electrical structure and optical properties of SnO2. The SnO2: Ag/Al system was calculated by using the plane-wave pseudopotential method based on density functional theory. The energy band structure, density of states, defect formation energy and optical properties were analyzed to detect the different performance. It is found that the Al element can significantly reduce the ionization energy of the single acceptor Ag impurity level. The formation energy of acceptor AlSnis significantly lower than that of AgSn, and the formation of complex defects in the Ag–Al co-doped system is lower than that of AlSn. Besides, doped elements make the absorption edge of the system red-shifted. It implies a potential method for the design of photoelectric devices.