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<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&#xa0;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>&#xa0;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&#xa0;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>

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

  • 期刊论文

  • 发表日期：

    2025年3月28日

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  • Xiaoyu Yu,
  • Qiaoxia Gao

摘要

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.