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<p>This work thoroughly examines the structural, optoelectronic, and transport characteristics of the triple perovskite halide Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> by first-principles calculations. In this calculation, we have used Perdew–Burke–Ernzerhof (PBE) Generalised Gradient Approximation (PBE-GGA) and Modified Becke–Johnson (mBJ) potential to provide enhanced band gap estimates. The determined structural parameters such as lattice constant a<sub>0</sub> = b<sub>0</sub> = 7.95&#xa0;Å and c<sub>0</sub> = 9.84&#xa0;Å and a negative formation energy, signify the thermodynamic stability of Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> compound. Electronic structure research indicates that Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> has a direct band gap of 3.22&#xa0;eV using the mBJ potential and 2.50&#xa0;eV using PBE-GGA. The absorption coefficient, refractive index, and dielectric function are subjected to a meticulous analysis of the material's optical properties. The findings indicate robust light–matter interactions, characterised by a significant absorption coefficient and a refractive index beyond 2.0 within the visible spectrum. Despite its relatively poor electrical conductivity, the material has distinct semiconductor properties. Cs<sub>3</sub>Bi<sub>2</sub>Br<sub>9</sub> emerges as a promising material for optoelectronic applications such as photovoltaic cells, LEDs, and optical sensors, according to our findings.</p>

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Exploring optoelectronic and thermoelectric properties of triple perovskite halide Cs3Bi2Br9 for renewable energy applications

  • 期刊论文

  • 发表日期：

    2026年4月6日

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  • Anuj Kumar,
  • Ramesh Chand,
  • Aman Kumar

摘要

This work thoroughly examines the structural, optoelectronic, and transport characteristics of the triple perovskite halide Cs3Bi2Br9 by first-principles calculations. In this calculation, we have used Perdew–Burke–Ernzerhof (PBE) Generalised Gradient Approximation (PBE-GGA) and Modified Becke–Johnson (mBJ) potential to provide enhanced band gap estimates. The determined structural parameters such as lattice constant a0 = b0 = 7.95 Å and c0 = 9.84 Å and a negative formation energy, signify the thermodynamic stability of Cs3Bi2Br9 compound. Electronic structure research indicates that Cs3Bi2Br9 has a direct band gap of 3.22 eV using the mBJ potential and 2.50 eV using PBE-GGA. The absorption coefficient, refractive index, and dielectric function are subjected to a meticulous analysis of the material's optical properties. The findings indicate robust light–matter interactions, characterised by a significant absorption coefficient and a refractive index beyond 2.0 within the visible spectrum. Despite its relatively poor electrical conductivity, the material has distinct semiconductor properties. Cs3Bi2Br9 emerges as a promising material for optoelectronic applications such as photovoltaic cells, LEDs, and optical sensors, according to our findings.