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<p>In this study, the double perovskite halides A<sub>2</sub>LiBiCl<sub>6</sub> (A = K, Rb) were proposed as promising lead-free materials for optoelectronic applications. Their structural, electronic, and optical properties were systematically investigated within the framework of density functional theory (DFT). The computed negative formation energies, along with the minimal root mean square displacement (RMSD) values, affirmed the thermodynamic stability of both compounds. Electronic band structure calculations performed using the Tran-Blaha modified Becke–Johnson (TB-mBJ) potential revealed that K<sub>2</sub>LiBiCl<sub>6</sub> and Rb<sub>2</sub>LiBiCl<sub>6</sub> exhibited direct band gaps, making them suitable for optoelectronic device integration. Furthermore, the optical properties indicated high absorption coefficients about 1.45 × 10<sup>5</sup>&#xa0;cm⁻<sup>1</sup> suggesting strong photon-harvesting capabilities. Both materials also displayed low reflectivity and favorable electronic dispersion, which were indicative of efficient charge transport and well-aligned band edge positions. These characteristics collectively underscored the potential of A<sub>2</sub>LiBiCl<sub>6</sub> (A = K, Rb) as environmentally benign alternatives to lead-based perovskites in the development of next-generation optoelectronic devices.</p>

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Direct Band Gap, High Absorption, and Stability in A₂LiBiCl₆ (A = K, Rb) Perovskites: A First-Principles Perspective

  • 期刊论文

  • 发表日期：

    2025年11月5日

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  • Junaid Khan,
  • Waqar Uddin,
  • Tanvi Sharma,
  • Zahra Bayhan,
  • Awatif Alshamari,
  • Mohd Taukeer Khan

摘要

In this study, the double perovskite halides A2LiBiCl6 (A = K, Rb) were proposed as promising lead-free materials for optoelectronic applications. Their structural, electronic, and optical properties were systematically investigated within the framework of density functional theory (DFT). The computed negative formation energies, along with the minimal root mean square displacement (RMSD) values, affirmed the thermodynamic stability of both compounds. Electronic band structure calculations performed using the Tran-Blaha modified Becke–Johnson (TB-mBJ) potential revealed that K2LiBiCl6 and Rb2LiBiCl6 exhibited direct band gaps, making them suitable for optoelectronic device integration. Furthermore, the optical properties indicated high absorption coefficients about 1.45 × 105 cm⁻1 suggesting strong photon-harvesting capabilities. Both materials also displayed low reflectivity and favorable electronic dispersion, which were indicative of efficient charge transport and well-aligned band edge positions. These characteristics collectively underscored the potential of A2LiBiCl6 (A = K, Rb) as environmentally benign alternatives to lead-based perovskites in the development of next-generation optoelectronic devices.