First principles investigations of chalcogenides perovskites for optoelectronic applications

IF 2.7 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Materials Research Pub Date : 2024-09-05 DOI:10.1557/s43578-024-01432-3
Maha Naeem, Nawaz Muhammad, G. Murtaza, Hafiz Hamid Raza, Hafiz Irfan Ali
{"title":"First principles investigations of chalcogenides perovskites for optoelectronic applications","authors":"Maha Naeem, Nawaz Muhammad, G. Murtaza, Hafiz Hamid Raza, Hafiz Irfan Ali","doi":"10.1557/s43578-024-01432-3","DOIUrl":null,"url":null,"abstract":"<p>Perovskite chalcogenides have been acknowledged as a potential candidate for solar cell applications. We have investigated new chalcogenide perovskite <i>A</i>In<i>X</i><sub>3</sub> (<i>A</i> = Sc, Y and <i>X</i> = S, Se) materials in the present study. The WIEN2k packages are used based on the framework of DFT. <i>A</i>In<i>X</i><sub>3</sub> (<i>A</i> = Sc, Y and <i>X</i> = S, Se) are crystallized in the orthorhombic phase<i>.</i> The band gap is calculated by TB-mBJ. All the studied compounds have indirect band gaps in the visible energy range. They show high carrier conductivity because of small effective masses. The optical parameters including the complex dielectric constant, refractive index, reflectivity, absorption coefficient, optical conductivity, energy loss function, and extinction coefficient are examined in detail. The thermoelectric properties are also investigated through the BoltzTraP code. Elastic properties suggest that all materials are ductile. The calculated characteristics indicate that these compounds have the potential to be used in photovoltaic devices.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3><p>Unit cell crystal structure of chalcogenide perovskite ABX<sub>3</sub> (<i>A</i> = Sc, Y, <i>B</i> = In and <i>X</i> = S, Se) in an orthorhombic (GdFeO<sub>3</sub>-type) phase; wine-red: <i>A</i> = Sc/Y, purple: <i>B</i> = In; and yellow: <i>X</i> = S/Se. Electronic band lies in visible region for all the studied compounds.</p>","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1557/s43578-024-01432-3","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

Perovskite chalcogenides have been acknowledged as a potential candidate for solar cell applications. We have investigated new chalcogenide perovskite AInX3 (A = Sc, Y and X = S, Se) materials in the present study. The WIEN2k packages are used based on the framework of DFT. AInX3 (A = Sc, Y and X = S, Se) are crystallized in the orthorhombic phase. The band gap is calculated by TB-mBJ. All the studied compounds have indirect band gaps in the visible energy range. They show high carrier conductivity because of small effective masses. The optical parameters including the complex dielectric constant, refractive index, reflectivity, absorption coefficient, optical conductivity, energy loss function, and extinction coefficient are examined in detail. The thermoelectric properties are also investigated through the BoltzTraP code. Elastic properties suggest that all materials are ductile. The calculated characteristics indicate that these compounds have the potential to be used in photovoltaic devices.

Graphical abstract

Unit cell crystal structure of chalcogenide perovskite ABX3 (A = Sc, Y, B = In and X = S, Se) in an orthorhombic (GdFeO3-type) phase; wine-red: A = Sc/Y, purple: B = In; and yellow: X = S/Se. Electronic band lies in visible region for all the studied compounds.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
用于光电应用的铬化物包晶的第一性原理研究
人们已经认识到,透镜钙钛矿是太阳能电池应用的潜在候选材料。在本研究中,我们研究了新的霰化物包晶 AInX3(A = Sc、Y,X = S、Se)材料。基于 DFT 框架,我们使用了 WIEN2k 软件包。AInX3(A = Sc、Y 和 X = S、Se)以正交相结晶。带隙由 TB-mBJ 计算得出。所有研究的化合物在可见光能量范围内都具有间接带隙。由于有效质量较小,它们显示出较高的载流子传导性。详细研究了复介电常数、折射率、反射率、吸收系数、光导率、能量损失函数和消光系数等光学参数。此外,还通过 BoltzTraP 代码研究了热电特性。弹性特性表明,所有材料都具有延展性。图解摘要正交(GdFeO3 型)相中的掺杂包晶 ABX3(A = Sc、Y,B = In 和 X = S、Se)的单元电池晶体结构;酒红色:A = Sc/Y,紫色:B = In;黄色:X=S/Se。所有研究化合物的电子带都位于可见光区域。
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 去求助
来源期刊
Journal of Materials Research
Journal of Materials Research 工程技术-材料科学:综合
CiteScore
4.50
自引率
3.70%
发文量
362
审稿时长
2.8 months
期刊介绍: Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome. • Novel materials discovery • Electronic, photonic and magnetic materials • Energy Conversion and storage materials • New thermal and structural materials • Soft materials • Biomaterials and related topics • Nanoscale science and technology • Advances in materials characterization methods and techniques • Computational materials science, modeling and theory
期刊最新文献
Effect of Co concentration on cation distribution and magnetic and magneto-optical properties of CoxZn1-xFe2O4 nanoparticles synthesized with citrate precursor method Fabrication and characterization of nanocomposite hydrogel based N-succinyl chitosan/oxidized tragacanth gum/silver nanoparticles for biomedical materials Development of a processing route for the fabrication of thin hierarchically porous copper self-standing structure using direct ink writing and sintering for electrochemical energy storage application Rapidly synthesis of AuM (M = Pt, Pd) hexagonals/graphene quantum dots nanostructures and their application for non-enzyme hydrogen peroxide detection Nanocomposites Fe2O3/PNR loaded partially reduced rGO/GCE as an electrochemical probe for selective determination of uric acid and dopamine
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1