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Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.

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Title: Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.
Authors: Kazim, Muhammad Zafarullah1,2 (AUTHOR), Raza, Naveed3 (AUTHOR), Aldaghfag, Shatha A.4 (AUTHOR), Dahshan, A.5 (AUTHOR), Ahmad, Khalil2 (AUTHOR), Yasar, Muhammad2 (AUTHOR), Ishfaq, Mudassir1 (AUTHOR), Yaseen, Muhammad1 (AUTHOR) myaseen_taha@yahoo.com
Source: Journal of Physics & Chemistry of Solids. Jun2024, Vol. 189, pN.PAG-N.PAG. 1p.
Subjects: Clean energy, Perovskite, Potential energy, Heat of formation, Energy harvesting, Thermoelectric materials
Abstract: In response to the escalating global demand for efficient energy harvesting materials, this study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6 , as promising candidates. The exploration focuses on their structural stability, optoelectronic characteristics, and superior thermoelectric properties. Through comprehensive first principles calculations, stable cubic geometries consistent with the Fm3m space group are revealed for considered HDPs. Thermodynamically, these compounds exhibit significant thermodynamic stability with negative formation enthalpy values. The HDPs exhibit bandgaps of 1.02 eV and 0.41 eV for corresponding Cs 2 InAsCl 6 and Cs 2 InAsBr 6 , showcasing their potential for optoelectronic applications. Optically, Cs 2 InAsX 6 display high absorptive nature with minimal reflectivity, indicating their suitability for IR sensors and visible light absorbers. The thermoelectric investigation unveils impressive ZT values, ∼0.9 at 300 K, positioning Cs 2 InAsX 6 as efficient thermoelectric materials with potential applications in energy conversion and sustainable technologies. The study contributes valuable insights into the comprehensive theoretical characterization of Cs 2 InAsX 6 HDPs, advancing the exploration of lead-free and environmentally friendly materials for diverse energy applications. • Cs 2 InAsCl 6 and Cs 2 InAsBr 6 exhibit bandgaps of 1.02 and 0.41 eV, respectively. • Formation of enthalpy indicates the stability of both compounds. • Cs 2 InAsX 6 displays high absorptive nature with minimal reflectivity. • Cs 2 InAsX 6 unveils impressive ZT values, ∼0.9 at 300 K. • Both materials are suitable for low bandgap optoelectronic applications. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:In response to the escalating global demand for efficient energy harvesting materials, this study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6 , as promising candidates. The exploration focuses on their structural stability, optoelectronic characteristics, and superior thermoelectric properties. Through comprehensive first principles calculations, stable cubic geometries consistent with the Fm3m space group are revealed for considered HDPs. Thermodynamically, these compounds exhibit significant thermodynamic stability with negative formation enthalpy values. The HDPs exhibit bandgaps of 1.02 eV and 0.41 eV for corresponding Cs 2 InAsCl 6 and Cs 2 InAsBr 6 , showcasing their potential for optoelectronic applications. Optically, Cs 2 InAsX 6 display high absorptive nature with minimal reflectivity, indicating their suitability for IR sensors and visible light absorbers. The thermoelectric investigation unveils impressive ZT values, ∼0.9 at 300 K, positioning Cs 2 InAsX 6 as efficient thermoelectric materials with potential applications in energy conversion and sustainable technologies. The study contributes valuable insights into the comprehensive theoretical characterization of Cs 2 InAsX 6 HDPs, advancing the exploration of lead-free and environmentally friendly materials for diverse energy applications. • Cs 2 InAsCl 6 and Cs 2 InAsBr 6 exhibit bandgaps of 1.02 and 0.41 eV, respectively. • Formation of enthalpy indicates the stability of both compounds. • Cs 2 InAsX 6 displays high absorptive nature with minimal reflectivity. • Cs 2 InAsX 6 unveils impressive ZT values, ∼0.9 at 300 K. • Both materials are suitable for low bandgap optoelectronic applications. [ABSTRACT FROM AUTHOR]
ISSN:00223697
DOI:10.1016/j.jpcs.2024.111954