Sb掺杂SnO<sub>2</sub>的电学性质和光学性质密度泛函理论研究

邵婷婷; 张富春; 崔红卫

doi:doi:10.3788/lop52.081601

激光与光电子学进展, 2015, 52 (8): 081601, 网络出版: 2015-08-10

Sb掺杂SnO₂的电学性质和光学性质密度泛函理论研究下载： 551次

Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO₂

论文大纲

邵婷婷 ^*张富春崔红卫

作者单位

延安大学物理与电子信息学院, 陕西延安 716000

材料 Sb 掺杂密度泛函理论电学性质光学性质 materials SnO2 SnO2 Sb-doping density functional theory electronic property optical property

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摘要

基于平面波赝势密度泛函理论，采用局域密度近似(LDA)方法研究了Sb 掺杂SnO2 的电子结构和光学性质。计算结果表明，与本征SnO2 比较，Sb 掺杂SnO2 的性质，包括能带结构、态密度、电荷密度及光学性质等均随Sb 的掺杂浓度变化。Sb 掺杂相比本征SnO2的带隙要窄，带隙随Sb 掺杂浓度的增加逐渐变窄，并且浅施主杂质能级逐渐远离导带底。Sb 掺杂改变了SnO2可成键性质，随着掺杂浓度的增加，共价性减弱，金属性增强。光学性质计算结果显示随着掺杂浓度的增加，态密度和介电函数虚部向低能方向移动，发生了明显的红移现象，这从理论上揭示了电子结构和光学性质之间的内在关系。

Abstract

The electronic structures and optical properties of Sb-doped SnO2 are studied by first principle calculation based on density functional theory (DFT). The computed results show that, with the increase of Sb doping concentration, the Fermi energy level passes through conduction band, and the band gap is narrower in succession, meanwhile, the energy level of shallow donor impurity is shifted away from the conduction band bottom, which makes the conductivity enhanced. The calculated results of charge density indicate that Sb-doping can change the property of SnO2 bond formation, which makes the covalent weakened and the metallicity enhances with the increase of Sb doping concentration. The calculated results of optical properties show that the imaginary part of the dielectric function has a red shift like the total density of state (TDOS) with the increase of Sb doping concentration, which indicates the internal relationship between electronic structure and optical properties theoretically.

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邵婷婷, 张富春, 崔红卫. Sb掺杂SnO₂的电学性质和光学性质密度泛函理论研究[J]. 激光与光电子学进展, 2015, 52(8): 081601. Shao Tingting, Zhang Fuchun, Cui Hongwei. Density Functional Theory Study on the Electronic Structure and Optical Properties of Sb-doped SnO₂[J]. Laser & Optoelectronics Progress, 2015, 52(8): 081601.

Sb掺杂SnO₂的电学性质和光学性质密度泛函理论研究下载： 551次

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