Scholarlink

<p>This study investigates the systematic anionic alloying of BaHfS<sub>3</sub> with tellurium to optimize the bandgap for photovoltaic applications. Density functional theory calculations demonstrate that pristine BaHfS<sub>3</sub> exhibits a direct bandgap of 1.97&#xa0;eV, exceeding the Shockley–Queisser optimal range. Strategic substitution of sulfur with tellurium in BaHf(S<sub>1−<i>x</i></sub>Te<sub><i>x</i></sub>)<sub>3</sub> enables precise bandgap tuning from 1.7&#xa0;eV to 0.9&#xa0;eV across substitution levels of 10–40%. Notably, the composition BaHf(S<sub>0.85</sub>Te<sub>0.15</sub>)<sub>3</sub> achieves the theoretically optimal bandgap of 1.35&#xa0;eV, maximizing potential photovoltaic efficiency according to the Shockley–Queisser limit. Tellurium incorporation significantly enhances the optical properties, including absorption coefficient (&gt;10<sup>5</sup>&#xa0;cm<sup>−1</sup>), dielectric constant, and refractive index, while maintaining the favorable direct bandgap nature. The systematic bandgap tunability coupled with enhanced visible and near-infrared absorption positions these chalcogenide perovskite alloys as viable candidates for next-generation photovoltaic devices and optoelectronic applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Optimizing BaHf(S1−xTex)3 Chalcogenide Perovskites Through Anionic Substitution for Enhanced Photovoltaic Performance

  • 期刊论文

  • 发表日期：

    2026年2月18日

查看全文
  • Gaurav Verma,
  • Anurag Chauhan

摘要

This study investigates the systematic anionic alloying of BaHfS3 with tellurium to optimize the bandgap for photovoltaic applications. Density functional theory calculations demonstrate that pristine BaHfS3 exhibits a direct bandgap of 1.97 eV, exceeding the Shockley–Queisser optimal range. Strategic substitution of sulfur with tellurium in BaHf(S1−xTex)3 enables precise bandgap tuning from 1.7 eV to 0.9 eV across substitution levels of 10–40%. Notably, the composition BaHf(S0.85Te0.15)3 achieves the theoretically optimal bandgap of 1.35 eV, maximizing potential photovoltaic efficiency according to the Shockley–Queisser limit. Tellurium incorporation significantly enhances the optical properties, including absorption coefficient (>105 cm−1), dielectric constant, and refractive index, while maintaining the favorable direct bandgap nature. The systematic bandgap tunability coupled with enhanced visible and near-infrared absorption positions these chalcogenide perovskite alloys as viable candidates for next-generation photovoltaic devices and optoelectronic applications.