{"title":"基于DFT和SCAPS模拟的新型锑基太阳能电池设计","authors":"Xiaoyu Yu, Qiaoxia Gao","doi":"10.1007/s10825-025-02308-3","DOIUrl":null,"url":null,"abstract":"<div><p>Exploring novel light-harvesting materials with excellent optoelectronic properties is crucial for photovoltaic technology. In this work, we investigate the optoelectronic properties of antimony selenides Na3SbSe4 using first-principles calculations and evaluate their photovoltaic potential by device simulations. The hybrid functionals predict a direct band gap of approximately 1.7 eV and effective masses of 0.549 <i>m</i><sub>0</sub> for electron and 0.591 <i>m</i><sub>0</sub> for hole. The light absorption coefficient is estimated to reach 10<sup>5</sup> cm<sup>−1</sup> in the visible light range. Based on the spectroscopic limited maximum efficiency method, the power conversion efficiency is predicted to approach 19.58% with a thickness of 0.5 µm for light-harvesting material, revealing the excellent photovoltaic properties of Na<sub>3</sub>SbSe<sub>4</sub>. Device simulations further confirm that the solar cell with a device configuration of ZnO/Na<sub>3</sub>SbSe<sub>4</sub>/PEDOT:PSS can achieve an efficiency of 16.45%. Moreover, increasing the thickness of the light-absorbing layer and controlling the defect concentration can improve efficiency. These results can be significant theoretical guidance for the development of novel optoelectronic materials.</p></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"24 2","pages":""},"PeriodicalIF":2.5000,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Design of a novel antimony-based solar cell by DFT and SCAPS simulation\",\"authors\":\"Xiaoyu Yu, Qiaoxia Gao\",\"doi\":\"10.1007/s10825-025-02308-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Exploring novel light-harvesting materials with excellent optoelectronic properties is crucial for photovoltaic technology. In this work, we investigate the optoelectronic properties of antimony selenides Na3SbSe4 using first-principles calculations and evaluate their photovoltaic potential by device simulations. The hybrid functionals predict a direct band gap of approximately 1.7 eV and effective masses of 0.549 <i>m</i><sub>0</sub> for electron and 0.591 <i>m</i><sub>0</sub> for hole. The light absorption coefficient is estimated to reach 10<sup>5</sup> cm<sup>−1</sup> in the visible light range. Based on the spectroscopic limited maximum efficiency method, the power conversion efficiency is predicted to approach 19.58% with a thickness of 0.5 µm for light-harvesting material, revealing the excellent photovoltaic properties of Na<sub>3</sub>SbSe<sub>4</sub>. Device simulations further confirm that the solar cell with a device configuration of ZnO/Na<sub>3</sub>SbSe<sub>4</sub>/PEDOT:PSS can achieve an efficiency of 16.45%. Moreover, increasing the thickness of the light-absorbing layer and controlling the defect concentration can improve efficiency. These results can be significant theoretical guidance for the development of novel optoelectronic materials.</p></div>\",\"PeriodicalId\":620,\"journal\":{\"name\":\"Journal of Computational Electronics\",\"volume\":\"24 2\",\"pages\":\"\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-03-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Computational Electronics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10825-025-02308-3\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Electronics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10825-025-02308-3","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Design of a novel antimony-based solar cell by DFT and SCAPS simulation
Exploring novel light-harvesting materials with excellent optoelectronic properties is crucial for photovoltaic technology. In this work, we investigate the optoelectronic properties of antimony selenides Na3SbSe4 using first-principles calculations and evaluate their photovoltaic potential by device simulations. The hybrid functionals predict a direct band gap of approximately 1.7 eV and effective masses of 0.549 m0 for electron and 0.591 m0 for hole. The light absorption coefficient is estimated to reach 105 cm−1 in the visible light range. Based on the spectroscopic limited maximum efficiency method, the power conversion efficiency is predicted to approach 19.58% with a thickness of 0.5 µm for light-harvesting material, revealing the excellent photovoltaic properties of Na3SbSe4. Device simulations further confirm that the solar cell with a device configuration of ZnO/Na3SbSe4/PEDOT:PSS can achieve an efficiency of 16.45%. Moreover, increasing the thickness of the light-absorbing layer and controlling the defect concentration can improve efficiency. These results can be significant theoretical guidance for the development of novel optoelectronic materials.
期刊介绍：
he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered.
In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.
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