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<p>Materials with strong and flexible optical and thermoelectric capabilities are generally found to be potentially effective in optical devices and in preventing solar heating. In this study, we used density functional theory to investigate the structural, opto-electronic and thermoelectric properties of Sr<sub>3</sub>Ga<sub>2</sub> × <sub>4</sub> compounds. Phonon calculations confirm their dynamical stability, with no negative frequencies observed. Sr<sub>3</sub>Ga<sub>2</sub>P<sub>4</sub> exhibits an indirect band gap of 1.21&#xa0;eV, while Sr<sub>3</sub>Ga<sub>2</sub>As<sub>4</sub> show direct band gap of 0.64&#xa0;eV. Their sharp absorption edges and direct optical transitions indicate strong light absorption below 4.0&#xa0;eV, making them promising candidates for solar cell applications. Furthermore, thermoelectric calculations reveal the figure of merit (ZT) values of about 0.01 (0.07) for Sr<sub>3</sub>Ga<sub>2</sub>P<sub>4</sub> (Sr<sub>3</sub>Ga<sub>2</sub>As<sub>4</sub>) at 600&#xa0;K. The obtained results highlight the potential of Sr<sub>3</sub>Ga<sub>2</sub> × <sub>4</sub> (X = P, As) compounds for optoelectronic and energy conversion devices.</p>

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DFT study of structural, optoelectronic, and thermoelectric properties of Sr₃Ga₂X₄ (X = P, As) zintl compounds for energy conversion applications

  • 期刊论文

  • 发表日期：

    2026年4月22日

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  • Zeshan Zada,
  • Ali H. Reshak

摘要

Materials with strong and flexible optical and thermoelectric capabilities are generally found to be potentially effective in optical devices and in preventing solar heating. In this study, we used density functional theory to investigate the structural, opto-electronic and thermoelectric properties of Sr3Ga2 × 4 compounds. Phonon calculations confirm their dynamical stability, with no negative frequencies observed. Sr3Ga2P4 exhibits an indirect band gap of 1.21 eV, while Sr3Ga2As4 show direct band gap of 0.64 eV. Their sharp absorption edges and direct optical transitions indicate strong light absorption below 4.0 eV, making them promising candidates for solar cell applications. Furthermore, thermoelectric calculations reveal the figure of merit (ZT) values of about 0.01 (0.07) for Sr3Ga2P4 (Sr3Ga2As4) at 600 K. The obtained results highlight the potential of Sr3Ga2 × 4 (X = P, As) compounds for optoelectronic and energy conversion devices.