S-La共掺杂ZnO性能的第一性原理研究

摘要/Abstract

摘要： 采用基于广义梯度近似的第一性原理方法,研究了纯ZnO、S单掺、La单掺和S-La共掺ZnO的能带结构、态密度和光学性质。S单掺ZnO后,价带和导带同时向低能量转移,导致带隙减小。La单掺ZnO后在导带底产生杂质能级使得带隙减小。S-La共掺ZnO导致La的局部化减弱,表明La形成的施主能级由于S的3p态的影响变得更浅,从而减小了带隙。和纯ZnO相比,掺杂后的ZnO吸收系数和反射系数都减小,导致透射能力增强,为ZnO作为透明导电氧化物应用于太阳能电池提供了潜在的理论依据。

关键词: 第一性原理, ZnO, 光学性质, 电子结构, S-La共掺ZnO

Abstract: The band structure, density of states and optical properties of pure ZnO, S single-doped, La single-doped and S-La co-doped ZnO were studied by first-principles method based on the generalized gradient approximation. After ZnO doped with S, the valence band and conduction band transfer to low energy at the same time, which leads to the reduction of band gap. The band gap of ZnO doped with La reduces because of the impurity energy level at the base of the conduction band. The localization of S-La co-doped ZnO results in the weakening of La localization, which indicates that the donor energy level of La becomes shallower due to the influence of S 3p state, thus reducing the band gap. After doping, the band gap of ZnO decreases obviously, which increases the absorption ability of ZnO in visible light region, and further produces more photo-electric charge carriers to improve the photocatalytic activity of ZnO. Compared with pure ZnO, the doped ZnO has lower absorption coefficient and reflection coefficient, and stronger transmission ability, which provides a potential theoretical basis for the application of ZnO as transparent conductive oxide in solar cells.

Key words: first-principle, ZnO, optical property, electronic structure, S-La co-doped ZnO

中图分类号:

TN36
O471.5

赵旭东, 崔瑞瑞, 邓朝勇. S-La共掺杂ZnO性能的第一性原理研究[J]. 人工晶体学报, 2021, 50(2): 266-272.

ZHAO Xudong, CUI Ruirui, DENG Chaoyong. First-Principles Study on Properties of S-La Co-Doped ZnO[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 266-272.

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