{"title":"Design of a novel eco-friendly bismuth-based solar cell by first-principles calculation and device simulation","authors":"Xiaoyu Yu, Qiaoxia Gao","doi":"10.1016/j.ssc.2025.115832","DOIUrl":null,"url":null,"abstract":"<div><div>The development of high-efficiency and environmentally light-absorbing materials is a big challenge in the field of photovoltaics. Post-transition-metal-based materials exhibit excellent optoelectronic properties. Motivated by this, we investigated the optoelectronic properties of a series of bismuth-based materials Na<sub>3</sub>BiX<sub>4</sub> (X = O, S and Se) based on the density functional theory and employed the SCAPS-1D to assess their potential in the application of photovoltaic devices. The electronic structures are calculated by the hybrid functional method, and the sulfide Na<sub>3</sub>BiS<sub>4</sub> is predicted to possess an optimal direct bandgap of 1.699 eV. The effective masses are estimated to be 0.671 <em>m</em><sub>0</sub> for electrons and 0.697 <em>m</em><sub>0</sub> for holes, respectively. The exciton binding energy further confirms the exceptional carrier mobility of the sulfide Na<sub>3</sub>BiS<sub>4</sub>. The absorption coefficients reveal the desired light-harvesting capabilities within the visible range, which can result in a power conversion efficiency of over 24 % for the Na<sub>3</sub>BiS<sub>4</sub> thin film with a typical thickness of 0.5 μm. We further analyzed the influence of various charge transport materials on the photovoltaic performance of Na<sub>3</sub>BiS<sub>4</sub>-based solar cells. Given the large electron affinity, optimizing the interface characteristics and the open-circuit voltage is predicted to be a feasible approach to improve the photovoltaic performance.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115832"},"PeriodicalIF":2.1000,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109825000079","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
The development of high-efficiency and environmentally light-absorbing materials is a big challenge in the field of photovoltaics. Post-transition-metal-based materials exhibit excellent optoelectronic properties. Motivated by this, we investigated the optoelectronic properties of a series of bismuth-based materials Na3BiX4 (X = O, S and Se) based on the density functional theory and employed the SCAPS-1D to assess their potential in the application of photovoltaic devices. The electronic structures are calculated by the hybrid functional method, and the sulfide Na3BiS4 is predicted to possess an optimal direct bandgap of 1.699 eV. The effective masses are estimated to be 0.671 m0 for electrons and 0.697 m0 for holes, respectively. The exciton binding energy further confirms the exceptional carrier mobility of the sulfide Na3BiS4. The absorption coefficients reveal the desired light-harvesting capabilities within the visible range, which can result in a power conversion efficiency of over 24 % for the Na3BiS4 thin film with a typical thickness of 0.5 μm. We further analyzed the influence of various charge transport materials on the photovoltaic performance of Na3BiS4-based solar cells. Given the large electron affinity, optimizing the interface characteristics and the open-circuit voltage is predicted to be a feasible approach to improve the photovoltaic performance.
期刊介绍:
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.