钠基二钙钛矿:串联太阳能电池的理想材料

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS
Danilo Gómez-Ríos, Santiago Perez-Walton, Francisco López-Giraldo, J. Peralta, William Espinoza
{"title":"钠基二钙钛矿:串联太阳能电池的理想材料","authors":"Danilo Gómez-Ríos, Santiago Perez-Walton, Francisco López-Giraldo, J. Peralta, William Espinoza","doi":"10.1088/2516-1075/ad2f5b","DOIUrl":null,"url":null,"abstract":"\n Compounds based on chalcogen elements are widely studied currently due to their many interesting applications for electronic devices. The sodium-based dichalcogenide (NaNbS$_2$) is a fascinating material with storage and conversion energy applications. In this paper, we conduct a first-principles investigation of the structural and thermodynamic stability and electronic properties of this material. We analyze a total of four structures to find the ground state using a fourth-order Birch-Murnaghan equation of state: the $\\alpha$ and $\\eta$ related to the A-phase and the $\\zeta_{1}$ and $\\zeta_{2}$ related to the B-phase. We carefully address the exchange-correlation effects using the semi- local GGA-PBEsol targeted for solids. To analyze the electronic structure with higher accuracy, we implement the quasi-particle G${\\textup{o}}$W${\\textup{o}}$ approximation. \\textcolor{red}{Our results for the fourth-order Birch-Murnaghan equation show that the most thermodynamically stable phase at zero temperature is $\\alpha$.} To provide experimentalists insights about the possible routes to grow these materials, we calculated the convex hull of the $\\alpha$-model and $\\zeta_{1}$-model, finding that both are energetically stable. Finally, the calculated band gap with quasiparticle corrections for the $\\alpha$-model is 1.03 eV, which suggests possible applications of this material as a bottom cell in modern solar cells.","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":"30 28","pages":""},"PeriodicalIF":4.6000,"publicationDate":"2024-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Sodium-based di-chalcogenide: A promising material for tandem solar cells\",\"authors\":\"Danilo Gómez-Ríos, Santiago Perez-Walton, Francisco López-Giraldo, J. Peralta, William Espinoza\",\"doi\":\"10.1088/2516-1075/ad2f5b\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"\\n Compounds based on chalcogen elements are widely studied currently due to their many interesting applications for electronic devices. The sodium-based dichalcogenide (NaNbS$_2$) is a fascinating material with storage and conversion energy applications. In this paper, we conduct a first-principles investigation of the structural and thermodynamic stability and electronic properties of this material. We analyze a total of four structures to find the ground state using a fourth-order Birch-Murnaghan equation of state: the $\\\\alpha$ and $\\\\eta$ related to the A-phase and the $\\\\zeta_{1}$ and $\\\\zeta_{2}$ related to the B-phase. We carefully address the exchange-correlation effects using the semi- local GGA-PBEsol targeted for solids. To analyze the electronic structure with higher accuracy, we implement the quasi-particle G${\\\\textup{o}}$W${\\\\textup{o}}$ approximation. \\\\textcolor{red}{Our results for the fourth-order Birch-Murnaghan equation show that the most thermodynamically stable phase at zero temperature is $\\\\alpha$.} To provide experimentalists insights about the possible routes to grow these materials, we calculated the convex hull of the $\\\\alpha$-model and $\\\\zeta_{1}$-model, finding that both are energetically stable. Finally, the calculated band gap with quasiparticle corrections for the $\\\\alpha$-model is 1.03 eV, which suggests possible applications of this material as a bottom cell in modern solar cells.\",\"PeriodicalId\":2,\"journal\":{\"name\":\"ACS Applied Bio Materials\",\"volume\":\"30 28\",\"pages\":\"\"},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2024-03-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Bio Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1088/2516-1075/ad2f5b\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, BIOMATERIALS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Bio Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1088/2516-1075/ad2f5b","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, BIOMATERIALS","Score":null,"Total":0}
引用次数: 0

摘要

由于其在电子设备中的许多有趣应用,基于铬元素的化合物目前正被广泛研究。钠基二钙化物(NaNbS$_2$)是一种具有储能和能量转换用途的迷人材料。在本文中,我们对这种材料的结构和热力学稳定性以及电子特性进行了第一原理研究。我们使用四阶 Birch-Murnaghan 状态方程总共分析了四种结构以找到基态:与 A 相相关的 $\alpha$ 和 $\eta$ 以及与 B 相相关的 $\zeta_{1}$ 和 $\zeta_{2}$。我们使用针对固体的半局部 GGA-PBEsol 仔细处理了交换相关效应。为了更精确地分析电子结构,我们采用了准粒子 G${\textup{o}}$W${\textup{o}}$ 近似方法。\textcolor{red}{我们对四阶 Birch-Murnaghan 方程的研究结果表明,在零温度下,热力学上最稳定的相是 $\alpha$.} 。为了让实验人员深入了解生长这些材料的可能途径,我们计算了 $\alpha$ 模型和 $\zeta_{1}$ 模型的凸壳,发现两者在能量上都很稳定。最后,计算得出的 $\alpha$ 模型的带隙(带准粒子校正)为 1.03 eV,这表明这种材料有可能应用于现代太阳能电池的底部电池。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Sodium-based di-chalcogenide: A promising material for tandem solar cells
Compounds based on chalcogen elements are widely studied currently due to their many interesting applications for electronic devices. The sodium-based dichalcogenide (NaNbS$_2$) is a fascinating material with storage and conversion energy applications. In this paper, we conduct a first-principles investigation of the structural and thermodynamic stability and electronic properties of this material. We analyze a total of four structures to find the ground state using a fourth-order Birch-Murnaghan equation of state: the $\alpha$ and $\eta$ related to the A-phase and the $\zeta_{1}$ and $\zeta_{2}$ related to the B-phase. We carefully address the exchange-correlation effects using the semi- local GGA-PBEsol targeted for solids. To analyze the electronic structure with higher accuracy, we implement the quasi-particle G${\textup{o}}$W${\textup{o}}$ approximation. \textcolor{red}{Our results for the fourth-order Birch-Murnaghan equation show that the most thermodynamically stable phase at zero temperature is $\alpha$.} To provide experimentalists insights about the possible routes to grow these materials, we calculated the convex hull of the $\alpha$-model and $\zeta_{1}$-model, finding that both are energetically stable. Finally, the calculated band gap with quasiparticle corrections for the $\alpha$-model is 1.03 eV, which suggests possible applications of this material as a bottom cell in modern solar cells.
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
ACS Applied Bio Materials
ACS Applied Bio Materials Chemistry-Chemistry (all)
CiteScore
9.40
自引率
2.10%
发文量
464
期刊介绍: ACS Applied Bio Materials is an interdisciplinary journal publishing original research covering all aspects of biomaterials and biointerfaces including and beyond the traditional biosensing, biomedical and therapeutic applications. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important bio applications. The journal is specifically interested in work that addresses the relationship between structure and function and assesses the stability and degradation of materials under relevant environmental and biological conditions.
×
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