A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC
Bobby Solanki, Pooja Sharma, Prabhat Ranjan, Pancham Kumar, Tanmoy Chakraborty
{"title":"A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory","authors":"Bobby Solanki,&nbsp;Pooja Sharma,&nbsp;Prabhat Ranjan,&nbsp;Pancham Kumar,&nbsp;Tanmoy Chakraborty","doi":"10.1002/poc.4519","DOIUrl":null,"url":null,"abstract":"<p>Lead-free double perovskite materials A<sub>2</sub>BI<sub>6</sub> (A = Cs, K, Rb; B = Pt and Sn) have been studied and analyzed invoking density functional theory (DFT). Computed values of the HOMO–LUMO gap for lead-free double perovskites material A<sub>2</sub>BI<sub>6</sub> are found in the range of 1.062–2.811 eV. The energy gaps of K<sub>2</sub>PtI<sub>6</sub>, K<sub>2</sub>SnI<sub>6</sub>, and Rb<sub>2</sub>SnI<sub>6</sub> are in the optimal energy gap range (0.9 to 1.6 eV) required for a lead-free double perovskite system. Conceptual DFT-based descriptors, viz., molecular hardness, softness, electronegativity, electrophilicity index, dipole moment, and polarizability, are computed. The result reveals that K<sub>2</sub>PtI<sub>6</sub> shows high efficacy towards electron injection and may show the maximum electron driving force. The optical properties—refractive index and dielectric constant—of these perovskites are also computed. The maximum value of refractive index and dielectric constant is found for K<sub>2</sub>PtI<sub>6</sub>. Our computed results are in good agreement with the available experimental and other theoretical data. Perovskite materials K<sub>2</sub>PtI<sub>6</sub>, K<sub>2</sub>SnI<sub>6</sub>, and Rb<sub>2</sub>SnI<sub>6</sub> display a suitable energy gap as well as a high refractive index and dielectric constant, which makes them suitable for photovoltaic applications.</p>","PeriodicalId":16829,"journal":{"name":"Journal of Physical Organic Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2023-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Organic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/poc.4519","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
引用次数: 2

Abstract

Lead-free double perovskite materials A2BI6 (A = Cs, K, Rb; B = Pt and Sn) have been studied and analyzed invoking density functional theory (DFT). Computed values of the HOMO–LUMO gap for lead-free double perovskites material A2BI6 are found in the range of 1.062–2.811 eV. The energy gaps of K2PtI6, K2SnI6, and Rb2SnI6 are in the optimal energy gap range (0.9 to 1.6 eV) required for a lead-free double perovskite system. Conceptual DFT-based descriptors, viz., molecular hardness, softness, electronegativity, electrophilicity index, dipole moment, and polarizability, are computed. The result reveals that K2PtI6 shows high efficacy towards electron injection and may show the maximum electron driving force. The optical properties—refractive index and dielectric constant—of these perovskites are also computed. The maximum value of refractive index and dielectric constant is found for K2PtI6. Our computed results are in good agreement with the available experimental and other theoretical data. Perovskite materials K2PtI6, K2SnI6, and Rb2SnI6 display a suitable energy gap as well as a high refractive index and dielectric constant, which makes them suitable for photovoltaic applications.

Abstract Image

双钙钛矿a2bi6 (A = Cs, K, Rb)的计算研究B = Pt, Sn)调用密度泛函理论
无铅双钙钛矿材料A2BI6 (A = Cs, K, Rb);利用密度泛函理论(DFT)对B = Pt和Sn)进行了研究和分析。无铅双钙钛矿材料A2BI6的HOMO-LUMO隙计算值在1.062 ~ 2.811 eV之间。K2PtI6、K2SnI6和Rb2SnI6的能隙处于无铅双钙钛矿体系所需的最佳能隙范围(0.9 ~ 1.6 eV)。计算概念上基于dft的描述符,即分子硬度、柔软度、电负性、亲电性指数、偶极矩和极化率。结果表明,K2PtI6具有较高的电子注入效率,并可能表现出最大的电子驱动力。计算了这些钙钛矿的光学性质——折射率和介电常数。发现了K2PtI6的折射率和介电常数的最大值。我们的计算结果与现有的实验和其他理论数据符合得很好。钙钛矿材料K2PtI6、K2SnI6和Rb2SnI6具有合适的能隙、高折射率和介电常数,适合光伏应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
CiteScore
3.60
自引率
11.10%
发文量
161
审稿时长
2.3 months
期刊介绍: The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
×
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