A computational approach to correlate the physical attributes of lead-free Rb2XRhF6 (X= Li, Ag) double perovskite halides for optoelectronics and renewable energy applications

• Published in: Physica. B, Condensed matter Vol. 671; p. 415416
• Main Authors: H. Qaid, Saif M., Murtaza, Hudabia, Ain, Qurat ul, Ghaithan, Hamid M., Ali Ahmed, Abdullah Ahmed, Alkadi, Muath, Munir, Junaid
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-12-2023
• Subjects: BoltzTrap code; Density functional theory; Double perovskites halides; Elastic constants; Modified Becke Johnson; Optical and thermoelectric properties; Optical and thermoelectric properties; Density functional theory; Elastic constants; Double perovskites halides; BoltzTrap code; Modified Becke Johnson
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2023.415416

The potential of perovskite halides revolutionized the field of optoelectronics and energy conversion. In the present work, the physical characteristics of Rb2XRhF6 (X = Li, Ag) have been theoretically studied using FP-LAPW method based on DFT. Exchange correlation effects of modified Becke Johnson (mBJ) have also been applied to compute the respective physical characteristics. The stability of both perovskites is justified by volume optimization curves and associated formation energies along with the tolerance factor calculations. A direct band-gap of 3.44eV is noted in Rb2LiRhF6 and an indirect band-gap of 2.69eV is achieved in Rb2AgRhF6. A brittle character for Rb2LiRhF6 and ductile nature for Rb2AgRhF6 is obtained. Maximum absorption for both halides in the UV range reveals their potential for laser and UV-protecting devices. High values of electrical conductivity and ZT values for both halides open the possibility to utilize them in thermoelectric devices.