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<p>In this research, we have examined the structural, electronic, mechanical, optical, as well as thermal properties of Rb<sub>2</sub>AB<sub>6</sub> (A = Te, Zr; B = Cl, Br) through DFT simulations at ambient and high pressures. Specific attention is given to pressure-induced variations of the electronic band structure and its implications for device-related applications. The structural, thermodynamic, and mechanical stability of these materials is ensured based on the tolerance factor, formation enthalpy, and calculated elastic constants. The brittle nature of materials Rb<sub>2</sub>AB<sub>6</sub> (A = Te, Zr; B = Cl, Br) is confirmed based on Pugh’s ratio, whereas the brittle-to-ductile nature is observed at 2 GPa. The increasing trend of the machinability factor with pressure ensured the more damage-tolerant, low-friction, and flexible nature of Rb<sub>2</sub>AB<sub>6</sub> (A = Te, Zr; B = Cl, Br). At 0 GPa, Rb<sub>2</sub>TeCl<sub>6</sub> and Rb<sub>2</sub>TeBr<sub>6</sub> exhibit indirect band gaps, whereas Rb<sub>2</sub>ZrCl<sub>6</sub> and Rb<sub>2</sub>ZrBr<sub>6</sub> exhibit direct band gap semiconducting behavior with band gap values of 2.607&#xa0;eV, 2.008&#xa0;eV, 3.624&#xa0;eV, and 2.746&#xa0;eV, respectively. A systematic narrowing of the band gap with increasing pressure proposes improved suitability of these materials for optoelectronic technologies, including solar cells, light-emitting diodes, and infrared emitters. The variations in optical and thermal properties were also studied under applied pressure. The analyzed optical features ensure that the studied materials are suitable for applications in UV photodiodes and UV light-emitting devices. The compounds Rb<sub>2</sub>AB<sub>6</sub> (A = Te, Zr; B = Cl, Br) exhibit low Debye temperatures and thermal conductivities under ambient conditions, suggesting their suitability as thermal barrier coating (TBC) materials.</p>

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Pressure-induced tuning of band gap and physical properties in lead-free perovskites Rb2AB6 (A = Te, Zr; B = Cl, Br) for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年7月17日

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  • Antor Saha,
  • Md. Atikur Rahman,
  • Asma Khatun,
  • Afia Sadaf,
  • Md. Hafijur Rahman,
  • Shoriful Islam,
  • Umme Salma,
  • Samiron Kumar Saha,
  • Ahmad Irfan

摘要

In this research, we have examined the structural, electronic, mechanical, optical, as well as thermal properties of Rb2AB6 (A = Te, Zr; B = Cl, Br) through DFT simulations at ambient and high pressures. Specific attention is given to pressure-induced variations of the electronic band structure and its implications for device-related applications. The structural, thermodynamic, and mechanical stability of these materials is ensured based on the tolerance factor, formation enthalpy, and calculated elastic constants. The brittle nature of materials Rb2AB6 (A = Te, Zr; B = Cl, Br) is confirmed based on Pugh’s ratio, whereas the brittle-to-ductile nature is observed at 2 GPa. The increasing trend of the machinability factor with pressure ensured the more damage-tolerant, low-friction, and flexible nature of Rb2AB6 (A = Te, Zr; B = Cl, Br). At 0 GPa, Rb2TeCl6 and Rb2TeBr6 exhibit indirect band gaps, whereas Rb2ZrCl6 and Rb2ZrBr6 exhibit direct band gap semiconducting behavior with band gap values of 2.607 eV, 2.008 eV, 3.624 eV, and 2.746 eV, respectively. A systematic narrowing of the band gap with increasing pressure proposes improved suitability of these materials for optoelectronic technologies, including solar cells, light-emitting diodes, and infrared emitters. The variations in optical and thermal properties were also studied under applied pressure. The analyzed optical features ensure that the studied materials are suitable for applications in UV photodiodes and UV light-emitting devices. The compounds Rb2AB6 (A = Te, Zr; B = Cl, Br) exhibit low Debye temperatures and thermal conductivities under ambient conditions, suggesting their suitability as thermal barrier coating (TBC) materials.