Design of a novel antimony-based solar cell by DFT and SCAPS simulation

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Computational Electronics Pub Date : 2025-03-28 DOI:10.1007/s10825-025-02308-3

Xiaoyu Yu, Qiaoxia Gao

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引用次数: 0

Abstract

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.

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基于DFT和SCAPS模拟的新型锑基太阳能电池设计

探索具有优异光电性能的新型光收集材料对光伏技术至关重要。在这项工作中，我们利用第一性原理计算研究了硒化锑Na3SbSe4的光电特性，并通过器件模拟评估了它们的光伏势。杂化泛函预测直接带隙约为1.7 eV，电子和空穴的有效质量分别为0.549 m0和0.591 m0。在可见光范围内，光吸收系数可达105 cm−1。基于光谱限制最大效率法，预测光收集材料厚度为0.5µm时，功率转换效率接近19.58%，揭示了Na3SbSe4优异的光伏性能。器件仿真进一步证实，采用ZnO/Na3SbSe4/PEDOT:PSS器件结构的太阳能电池效率可达16.45%。此外，增加吸光层厚度和控制缺陷浓度可以提高效率。这些结果对新型光电材料的开发具有重要的理论指导意义。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

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.