卤化物钙钛矿Cs3Bi2I9的结构、电子和光学性质:密度泛函计算

IF 0.7 4区 化学 Q4 CHEMISTRY, PHYSICAL
Huanming Wen
{"title":"卤化物钙钛矿Cs3Bi2I9的结构、电子和光学性质:密度泛函计算","authors":"Huanming Wen","doi":"10.1134/S0036024424702388","DOIUrl":null,"url":null,"abstract":"<p>The structural, electronic and optical properties of halide perovskite Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> with a hexagonal perovskite-type structure under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants at zero pressure show a good agreement with the experimental and other theoretical values. Furthermore, the calculated pressure dependence of lattice parameters <i>a</i>(<i>b</i>) and <i>c</i> were studied, and both of them decrease with increasing pressure in the pressure ranging from 0 to 20 GPa. These calculated results indicate that the linear compressibility along <i>c</i> axis is significantly higher than <i>a</i> and <i>b</i> axes, which shows that the intermolecular bonding along the <i>c</i> axis is softer and hence easily compressible than other crystallographic axes. The electronic structure shows the top of the valence band and bottom of the conduction band minima are dominated by Bi <i>s</i> and <i>p</i> states, respectively. According to our calculation, the band gap decreases with increasing pressure. Moreover, in optical properties such as dielectric function, absorption coefficient, reflectivity, refractive index and the extinction coefficient are calculated under pressure.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3144 - 3151"},"PeriodicalIF":0.7000,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2I9: Density Functional Calculations\",\"authors\":\"Huanming Wen\",\"doi\":\"10.1134/S0036024424702388\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The structural, electronic and optical properties of halide perovskite Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub> with a hexagonal perovskite-type structure under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants at zero pressure show a good agreement with the experimental and other theoretical values. Furthermore, the calculated pressure dependence of lattice parameters <i>a</i>(<i>b</i>) and <i>c</i> were studied, and both of them decrease with increasing pressure in the pressure ranging from 0 to 20 GPa. These calculated results indicate that the linear compressibility along <i>c</i> axis is significantly higher than <i>a</i> and <i>b</i> axes, which shows that the intermolecular bonding along the <i>c</i> axis is softer and hence easily compressible than other crystallographic axes. The electronic structure shows the top of the valence band and bottom of the conduction band minima are dominated by Bi <i>s</i> and <i>p</i> states, respectively. According to our calculation, the band gap decreases with increasing pressure. Moreover, in optical properties such as dielectric function, absorption coefficient, reflectivity, refractive index and the extinction coefficient are calculated under pressure.</p>\",\"PeriodicalId\":767,\"journal\":{\"name\":\"Russian Journal of Physical Chemistry A\",\"volume\":\"98 13\",\"pages\":\"3144 - 3151\"},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2025-01-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Physical Chemistry A\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0036024424702388\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036024424702388","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

采用第一性原理计算方法研究了具有六方钙钛矿型结构的卤化物钙钛矿Cs3Bi2I9在压力下的结构、电子和光学性质。计算得到的结构参数和零压弹性常数与实验值和其他理论值吻合较好。进一步研究了计算得到的晶格参数a(b)和c的压力依赖性,在0 ~ 20 GPa的压力范围内,它们都随着压力的增加而减小。这些计算结果表明,沿c轴的线性可压缩性明显高于a轴和b轴,这表明沿c轴的分子间键比其他晶体轴更柔软,因此更容易被压缩。电子结构表明,价带的顶部和导带的底部分别以bis和p态为主。根据我们的计算,带隙随着压力的增加而减小。此外,在介质函数、吸收系数、反射率、折射率和消光系数等光学性质中,还计算了压力作用下的吸收系数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2I9: Density Functional Calculations

Structural, Electronic, and Optical Properties of Halide Perovskite Cs3Bi2I9: Density Functional Calculations

The structural, electronic and optical properties of halide perovskite Cs3Bi2I9 with a hexagonal perovskite-type structure under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants at zero pressure show a good agreement with the experimental and other theoretical values. Furthermore, the calculated pressure dependence of lattice parameters a(b) and c were studied, and both of them decrease with increasing pressure in the pressure ranging from 0 to 20 GPa. These calculated results indicate that the linear compressibility along c axis is significantly higher than a and b axes, which shows that the intermolecular bonding along the c axis is softer and hence easily compressible than other crystallographic axes. The electronic structure shows the top of the valence band and bottom of the conduction band minima are dominated by Bi s and p states, respectively. According to our calculation, the band gap decreases with increasing pressure. Moreover, in optical properties such as dielectric function, absorption coefficient, reflectivity, refractive index and the extinction coefficient are calculated under pressure.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
1.20
自引率
14.30%
发文量
376
审稿时长
5.1 months
期刊介绍: Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信