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}
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.
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.