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Language: English

Conflict of Interest: In relation to this article, we declare that there is no conflict of interest.

Publication history: Received July 30, 2025
Revised December 17, 2025
Accepted February 18, 2026
Available online July 25, 2026

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Alkali-Based Z₂TlGaH₆ (Z=Li, Na, K, Rb) Double Perovskites for Advanced Hydrogen Storage and Optoelectronic Applications

Hudabia Murtaza Ali B. M. Ali¹ Quratul Ain Imen Safra² Abhinav Kumar^{3 4 5} Atif Mossad Ali⁶ Ankit Dilipkumar Oza^{7 9} Junaid Munir^8†

Department of Physics, University of Management and Technology ¹Advanced Technical College, University of Warith AlAnbiyaa ²Department of Industrial and Systems Engineering, College of Engineering, Princess Nourah bint Abdulrahman University ³Department of Technical Sciences, Western Caspian University ⁴Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University ⁵Department of Mechanical Engineering and Renewable Energy, Technical Engineering College, The Islamic University ⁶Department of Physics, Faculty of Science, King Khalid University ⁷Department of Mathematical Sciences, Saveetha School of Engineering ⁸Department of Physics, Riphah International University ⁹Department of Mechanical Engineering, Lloyd Institute of Engineering & Technology

Junaid_ij2000@yahoo.com

Korean Journal of Chemical Engineering, July 2026, 43(9), 2357-2369(13)
https://doi.org/10.1007/s11814-026-00680-9

Abstract

A-site bandgap engineering is the process of changing a material’s electronic band structure by adjusting or replacing the

A-site cation in a perovskite material. This method is extremely benefcial when tailoring the optoelectronic, photovoltaic,

and hydrogen storage capabilities of perovskite material. In this work, we used the frst-principles analysis to study the

optoelectronic and hydrogen storage ability of alkali-based Z2TlGaH6 (Z=Li, Na, K, Rb) perovskite hydrides. A semilocal

exchange potential is employed to parametrize the exchange–correlation interactions. The structural scrutiny of the

studied hydrides reveals complete stability. The elastic constants elaborate that the Rb2TlGaH6 possess higher resistance to

compressional forces as compared to Li2TlGaH6, Na2TlGaH6, and K2TlGaH6. Pugh’s and Poisson’s ratio and the Cauchy’s

pressure reveals that the studied hydride remains ductile as “Li” is replaced by “Na”, “K” and “Rb” at A-site in Z2TlGaH6.

From the electronic properties it is noticed that all hydrides possesses indirect bandgaps of 1.04 eV (Li2TlGaH6), 1.22 eV

(Na2TlGaH6), 1.44 eV (K2TlGaH6) and 1.45 eV (Rb2TlGaH6). The materials interaction with the electromagnetic radiations

reveals that the studied hydrides exhibit high polarization, dispersion, absorption in the ultraviolet and visible region.

The hydrogen storage capacities reveal that Li2TlGaH6 is the better candidate for compact hydrogen storage because it

has the largest volumetric and gravimetric hydrogen density as compared to Na2TlGaH6, K2TlGaH6, and Rb2TlGaH6. Our

results demonstrate that the studied hydrides are strong candidates for future renewable energy technologies.

Keywords

s Computational physics · Double perovskite hydrides · Hydrogen storage · Optimization · First-principle analysis · Renewable energy