Study of the Gravimetric, Electronic and Thermoelectric Properties of XAlH3 (X = Be, Na, K) as hydrogen storage perovskite using DFT and the BoltzTrap Software Package

Ayoub Koufi; Younes Ziat; Hamza Belkhanchi

doi:10.51646/jsesd.v14iSI_MSMS2E.403

Authors

Ayoub Koufi Engineering and Applied Physics Team (EAPT), Superior School of Technology, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Younes Ziat The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco.
Hamza Belkhanchi The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco.

DOI:

https://doi.org/10.51646/jsesd.v14iSI_MSMS2E.403

Keywords:

Electrical, DFT, Gravimetric, Merit factor, XAlH3.

Abstract

In the context of density functional theory (DFT), this study examines the structural, electronic, gravimetric and thermoelectric properties of perovskite compounds XAlH₃ (X = Be, Na and K) using the generalized gradient approximation (GGA). Calculations were performed with the BoltzTrap software package integrated into the Wien2k code, enabling analysis of total energy and atomic volume using the Murnaghan equation of state. The results show that the materials behave like conductors due to the overlap of the conduction band and the valence band, with a zero band gap. NaAlH₃ and KAlH₃ show increasing electrical and thermal conductivity with temperature, while BeAlH₃ exhibits non-linear behavior, peaking at 400 K. These results suggest that XAlH₃ materials are promising for hydrogen storage applications and thermoelectric devices, underlining their potential to support a sustainable hydrogen economy.

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