硫钒铜矿化合物电子结构和电致变色特性的第一原理研究

计算物理 ›› 2020, Vol. 37 ›› Issue (4): 488-496.

硫钒铜矿化合物电子结构和电致变色特性的第一原理研究

李琳¹, 孙宇璇², 孙伟峰²

1. 国网黑龙江省电力有限公司电力科学研究院, 黑龙江哈尔滨 150040;
2. 哈尔滨理工大学电气与电子工程学院, 工程电介质及其应用教育部重点实验室, 黑龙江省电介质工程重点实验室, 黑龙江哈尔滨 150080

收稿日期:2019-04-22 修回日期:2019-08-10 出版日期:2020-07-25 发布日期:2020-07-25
通讯作者: 孙伟峰(1977-),博士,副研究员,主要从事计算机辅助材料设计与分子模拟研究,E-mail:sunweifeng@hrbust.edu.cn
基金资助:
中国博士后科学基金（2013M531058）、国网黑龙江省电力有限公司2018年综合计划（52243717000V）资助项目

Electronic Structure and Electrochromic Property of Sulvanite Compounds: A First-principles Study

LI Lin¹, SUN Yuxuan², SUN Weifeng²

1. Power Research Institute of Heilongjiang Electric Power Co. Ltd., State Grid Corporation, Harbin, Heilongjiang 150040, China;
2. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Heilongjiang Provincial Key Laboratory of Dielectric Engineering, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin, Heilongjiang 150080, China

Received:2019-04-22 Revised:2019-08-10 Online:2020-07-25 Published:2020-07-25

摘要/Abstract

摘要： 基于密度泛函的第一原理赝势平面波方法，计算晶体结构、电子结构和光学性质，研究硫钒铜矿化合物Cu₃VS₄、Cu₃NbS₄和Cu₃TaS₄的电子输运及电致变色特性，探讨作为透明半导体材料应用于太阳能电池和电致变色器件的可能性.电子结构的计算表明这类化合物是间接带隙半导体，其电子能带的导带底和价带顶分别位于布里渊区的X点和R点.价带顶的电子本征态主要来自于Cu原子的d电子轨道，而导带底电子态主要来源于VB族元素原子的d电子轨道.能带结构、电荷布居分析、电子局域化函数和光吸收及反射谱的计算表明这些硫钒铜矿化合物属于极性共价半导体，具有较高的电荷迁移率和优良的电致变色特性，可应用于高效电致变色器件.

关键词: 硫钒铜矿化合物, 电子结构, 电致变色材料, 第一原理计算

Abstract: With first-principles pseudo-potential plane-wave method, crystal structures, electronic structures and optical properties of sulvanite compounds:Cu₃VS₄, Cu₃NbS₄ and Cu₃TaS₄ are calculated to investigate their electrical conductivity and electrochromic performance. They are potentially applied in solar cells and electrochromic devices as transparent semiconductors. Electronic structures indicate that the secompounds are indirect band-gap semiconductors, with conduction band minimum and valence band maximum located at X and R points, respectively, in Brillouin zone. Electronic states of conduction band minimum and valence band maximum are dominated by d-orbitals of Cu and Ⅴ-group elements, respectively. From band structure, atomic charge population analysis, electron localization function and optical adsorption/reflectivity spectrum it is suggested that these sulvanite compounds are polar covalent semiconductors with high charge transport mobility and extraordinary electrochromic characteristics. They could be applied to electrochromic devices.

Key words: sulvanite compound, electronic structure, electrochromic material, first-principles calculation

中图分类号:

O647

李琳, 孙宇璇, 孙伟峰. 硫钒铜矿化合物电子结构和电致变色特性的第一原理研究[J]. 计算物理, 2020, 37(4): 488-496.

LI Lin, SUN Yuxuan, SUN Weifeng. Electronic Structure and Electrochromic Property of Sulvanite Compounds: A First-principles Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(4): 488-496.

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