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<p>Using density functional theory (DFT), we investigated the effect of strain on the physical properties of Rb<sub>2</sub>AgPCl<sub>6</sub>. The Rb<sub>2</sub>AgPCl<sub>6</sub> possesses an indirect band gap of 1.58 eV. The strain significantly tunes the electronics band gap of Rb<sub>2</sub>AgPCl<sub>6</sub>. We find that the band gap increases (1.79 eV)/decrease (0.86 eV) with the application of +6%/–6% strain. In addition, optical properties have shown that unstrained and strained Rb<sub>2</sub>AgPCl<sub>6</sub> compounds are potential materials for optical applications in the visible spectrum. Remarkably, the tandem architecture (top-cell) needs a large bandgap and strong absorption, and the Rb<sub>2</sub>AgPCl<sub>6</sub> satisfies these conditions. The narrow band gap of 0.86 eV with –6% strain strong optical absorption could make Rb<sub>2</sub>AgPCl<sub>6</sub> an excellent candidate for tandem architecture in the bottom cell. Interestingly, the strain enhances the zT of Rb<sub>2</sub>AgPCl<sub>6</sub> to ~0.79 at room temperature. Thus, based on our outcomes, the strained Rb<sub>2</sub>AgPCl<sub>6</sub> could be favorable candidates in the optoelectronics and thermoelectric devices.</p>

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Strain tunable physical properties of lead-free halide double perovskite Rb2AgPCl6: a DFT study

  • 期刊论文

  • 发表日期：

    2025年12月16日

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  • Humaira Latif,
  • Farooq Ali,
  • Mubashir Hussain,
  • Hamid Ullah,
  • Faiza Anjum,
  • Muneerah Alomar

摘要

Using density functional theory (DFT), we investigated the effect of strain on the physical properties of Rb2AgPCl6. The Rb2AgPCl6 possesses an indirect band gap of 1.58 eV. The strain significantly tunes the electronics band gap of Rb2AgPCl6. We find that the band gap increases (1.79 eV)/decrease (0.86 eV) with the application of +6%/–6% strain. In addition, optical properties have shown that unstrained and strained Rb2AgPCl6 compounds are potential materials for optical applications in the visible spectrum. Remarkably, the tandem architecture (top-cell) needs a large bandgap and strong absorption, and the Rb2AgPCl6 satisfies these conditions. The narrow band gap of 0.86 eV with –6% strain strong optical absorption could make Rb2AgPCl6 an excellent candidate for tandem architecture in the bottom cell. Interestingly, the strain enhances the zT of Rb2AgPCl6 to ~0.79 at room temperature. Thus, based on our outcomes, the strained Rb2AgPCl6 could be favorable candidates in the optoelectronics and thermoelectric devices.