A2BNiX6型双钙钛矿分子光电性质的第一性原理研究  

First-principles Study on Optical and Electronic Properties of A2BNiX6 Double Perovskite

作　　者：林春丹[1] 张艳超 赵玉莹 杨振清[1] 张万松[1] 邵长金[1] LIN Chundan;ZHANG Yanchao;ZHAO Yuying;YANG Zhenqing;ZHANG Wansong;SHAO Changjin(Beijing Key Laboratory of Optical Detection Technology for Oil and Gas,College of Science,China University of Petroleum,Beijing 102249,China)

机构地区：[1]中国石油大学(北京)理学院,北京市油气光学探测技术重点实验室,北京102249

出　　处：《人工晶体学报》2020年第4期659-664,671,共7页Journal of Synthetic Crystals

基　　金：山西省科技重大专项(20181101013)。

摘　　要：A2BB′X6型双钙钛矿分子材料由于其结构稳定、性质优异、成本低廉等优点受到了人们的广泛关注,具有无毒、环境稳定性高等特点,同时也成为目前太阳能电池研究领域的热点。为了筛选优质的双钙钛矿分子,本文采用密度泛函理论设计了10种A2BNiX6型双钙钛矿分子。研究了分子的结构稳定性、电子性质和光学性质,分析了不同位置的元素对其能带和光学性质的影响。研究结果表明,A2BNiX6型双钙钛矿都是直接带隙,非常有利于可见光的吸收。尤其是X位置为F原子的A2BNiF6的4种双钙钛矿带隙值为1.52~1.69 eV,非常适合作为光吸收材料。光学性质研究表明,A2BNiF6双钙钛矿是一种透明材料,在透明发光材料方面具有广泛的应用前景。尽管相对于杂化泛函存在一定误差,但这些研究为双钙钛矿太阳能电池的吸光材料提供了理论支持。A2BB′X6 double perovskite become a hot spot and attract wide attention due to their stable structure,non-toxic,excellent properties,and low cost in solar cells field.In order to screen excellent double perovskite molecules,ten A2BNiX6 molecules with density functional theory were designed in this work.The structure stability,electronic and optical properties of these molecules were studied and their effects of elements at different positions on energy bands and optical properties were analyzed.The research results show that all the A2BNiX6 double perovskite were direct band gap semiconductors,which was to the benefit of the absorption of visible light.In particular,the band gap of four types of double perovskite of A2BNiF6 whose X position was F atom were 1.52-1.69 eV,which was very suitable as a light absorbing material.Optical properties research show that A2BNiF6 double perovskite are a transparent material and have a wide range of application prospects in transparent luminescent materials.Although there are some errors relative to hybrid functional,these studies provide theoretical support for light-absorbing materials for double perovskite solar cells.

关 键 词：双钙钛矿 第一性原理 电子性质 光学性质 

分 类 号：O734[理学—晶体学]