Cs2InGaX6 (X=Cl, Br, or I)

Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics

Journal article (2021)

Authors

Moussa Kibbou Moulay Ismail University
Zakaryae Haman Moulay Ismail University
I. Bouziani Moulay Ismail University
N. Khossossi Uppsala University, Moulay Ismail University
Younes Benhouria Moulay Ismail University
Ismail Essaoudi Moulay Ismail University
Abdelmajid Ainane Max Planck Institute for the Physics of Complex Systems, Moulay Ismail University, Uppsala University
R. Ahuja Uppsala University
Affiliation
External organisation
More Info
expand_more

Published Date

2021

Language

English

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Affiliation

External organisation

Abstract

During the last decade, Inorganic Halide Double Perovskite materials have attracted widespread interest as a promising eco-friendly and non-toxic alternative to lead based hybrid halide organic–inorganic perovskites materials, with outstanding Stability, Structural and electronic properties. In this study, First-Principles density functional theory (DFT) calculations were performed on the structural, stability, electronic and optical properties of the transition metal-based double perovskites materials Cs2InGaX6 (X = Cl, Br, or I). Our results reveal that all these materials exhibit excellent thermodynamic and structural stability owing to their negative formation energies and Goldsmith's factors. It is also observed that Cs2InGaCl6, Cs2InGaBr6, and Cs2InGaI6 materials exhibit band gaps calculated by different functional (GGA-PBE and TB-mpj) in visible-range between 0.89 and 3.24 eV. Furthermore, the computed optical properties reveal strong absorption in UV, visible, and IR range with high optical conductivity and low reflectivity. These obtained results predict that the three transition metal-based double perovskites materials carries promising application in nano-electronic and optoelectronic device applications and can be considered as photovoltaic absorber materials.