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Structural and optoelectronic properties of lead-free Cs2InAgCl6, Cs2InAgBr6, Cs2InAgI6 double perovskites by density functional theory approach

MOJTABA MAHMOUDZADEH PIRVAHSHI1,2, MORTEZA IZADIFARD1,* , MOHAMMAD EBRAHIM GHAZI1, NASSER SHAHTAHMASSEBI3

Affiliation

  1. Faculty of Physics, Shahrood University of Technology, Shahrood, Iran
  2. Department of Science, Saravan Branch, Islamic Azad University, Saravan, Iran
  3. Physics Department, Ferdowsi University of Mashhad, Mashhad, Iran

Abstract

Using Density Functional Theory (DFT) within the Quantum ESPRESSO package, this study meticulously explores the structural and optoelectronic characteristics of lead-free Cs2InAgCl6, Cs2InAgBr6, and Cs2InAgI6 double perovskites. Stability assessments, grounded in Goldschmidt’s tolerance and octahedral factors, confirm that all three compounds adopt stable cubic structures. Electronic band structure calculations employing both the Generalized Gradient Approximation (GGA) and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid exchange-correlation functional reveal direct band gaps of approximately 3.16, 1.49, and 0.09 eV for Cs2InAgCl6, Cs2InAgBr6, and Cs2InAgI6, respectively. Notably, Cs2InAgCl6 and Cs2InAgBr6 exhibit significant optical absorption (~105 cm-1 ) in the visible spectral range, underscoring their potential in optoelectronic and optical applications.

Keywords

Cs2 InAgX6 , Halide Double-Perovskite, Band structure, Density-Functional Theory, Structural and Optical Properties, Dielectric Function.

Citation

MOJTABA MAHMOUDZADEH PIRVAHSHI, MORTEZA IZADIFARD, MOHAMMAD EBRAHIM GHAZI, NASSER SHAHTAHMASSEBI, Structural and optoelectronic properties of lead-free Cs2InAgCl6, Cs2InAgBr6, Cs2InAgI6 double perovskites by density functional theory approach, Optoelectronics and Advanced Materials - Rapid Communications, 19, 5-6, May-June 2025, pp.282-292 (2025).

Submitted at: Sept. 9, 2024

Accepted at: June 3, 2025