Abstract
Numerous endeavors are committed to investigating innovative perovskite materials characterized by superior thermal stability, aimed at their application in the next-generation of photovoltaic technologies. We employ density functional theory to compute the geometrical and electronic structures and to quantify the photoelectric properties of Cs2TlBiX6 (X = Cl, Br, I) perovskites. These compounds exhibit excellent structural stability, ideal direct bandgaps, and high light absorption coefficients (105 cm−1), rendering them well-suited for application as photovoltaic absorbers. We assess mechanical and thermal stability by evaluating structure factors, elastic constants, and regions of stable chemical potential. Additionally, we explore the impact of defects in Cs2TlBiI6 on its photovoltaic performance.
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