A computational approach to study the halides-based double perovskites Cs2InAuX6 (X=Cl, Br) for low-cost energy technologies

Using the computer-based simulations in the framework of WIEN2K, we have investigated the structure, optoelectronic, and thermoelectric properties of lead-free double perovskite halides Cs2InAuX6 (X = Cl, Br). These materials stabilize in the cubic phase due to lower formations energies. Interesting...

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Bibliographic Details
Published in:	Physica. B, Condensed matter Vol. 682; p. 415916
Main Authors:	Asghar, Mazia, Waheed, Hafiza Sumaira, Abbas, Ussbah, Ullah, Hamid, Khan, M. Junaid Iqbal, Wabaidur, Saikh Mohammad, Ali, Asad, Shin, Young-Han
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01-06-2024
Subjects:	DFT calculations Dielectric function Double Perovskite halides Figure of merit Semiconductor Dielectric function Double Perovskite halides Semiconductor DFT calculations Figure of merit
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Summary:	Using the computer-based simulations in the framework of WIEN2K, we have investigated the structure, optoelectronic, and thermoelectric properties of lead-free double perovskite halides Cs2InAuX6 (X = Cl, Br). These materials stabilize in the cubic phase due to lower formations energies. Interestingly, the Cs2InAuCl6 (Eg = 0.7 eV) exhibits a narrow band gap while the Cs2InAuBr6 (Eg = 0 eV) shows metallic behavior. Our calculated optical parameter values unambiguously reveal that the infrared (IR) regions exhibit the greatest light absorption, proving that these halides are suitable for application in transistors-based devices. Concerning the transport qualities, the Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit are all investigated. Our findings will benefit future experiments on Cs2InAuX6 (X = Cl, Br) for application in renewable energy devices.
ISSN:	0921-4526 1873-2135
DOI:	10.1016/j.physb.2024.415916