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<p>The Zintl-phase phosphide BaCd<sub>2</sub>P<sub>2</sub> emerges as a compelling new material for thin-film solar cells. This study employs density functional theory (DFT) and SCAPS-1D simulations to explore its potential, confirming a desirable direct band gap of 1.56&#xa0;eV and strong visible light absorption. A systematic simulation of 19 device architectures reveals a superior n-i-p configuration using phenyl-C<sub>61</sub>-butyric acid methyl ester (PCBM) and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), which yields remarkable power conversion efficiency (PCE) of 20.15%. The n–p configuration achieved maximum efficiency of 11.37%. Further analysis, including impedance spectroscopy and thickness optimization, provides critical insights into charge transport dynamics. We also reveal that the bandgap and optical absorption can be tuned by applying hydrostatic pressure, highlighting the material's inherent versatility. This research firmly establishes BaCd<sub>2</sub>P<sub>2</sub> as a stable, abundant, and efficient candidate for next-generation photovoltaics.</p>

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Toward Efficient Photovoltaics with BaCd2P2: A First-Principles and SCAPS-1D Investigation

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Safdar Mehmood,
  • Yang Xia,
  • Furong Qu,
  • Meng He

摘要

The Zintl-phase phosphide BaCd2P2 emerges as a compelling new material for thin-film solar cells. This study employs density functional theory (DFT) and SCAPS-1D simulations to explore its potential, confirming a desirable direct band gap of 1.56 eV and strong visible light absorption. A systematic simulation of 19 device architectures reveals a superior n-i-p configuration using phenyl-C61-butyric acid methyl ester (PCBM) and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), which yields remarkable power conversion efficiency (PCE) of 20.15%. The n–p configuration achieved maximum efficiency of 11.37%. Further analysis, including impedance spectroscopy and thickness optimization, provides critical insights into charge transport dynamics. We also reveal that the bandgap and optical absorption can be tuned by applying hydrostatic pressure, highlighting the material's inherent versatility. This research firmly establishes BaCd2P2 as a stable, abundant, and efficient candidate for next-generation photovoltaics.