Journal of molecular modeling
Tuning optoelectronic properties in BaNaH3X (X = Ni, Pd, Pt) perovskite hydrides: a DFT-based analysis.
Abdelmounaim Laassouli, Mohamed Karouchi, Abdelkebir Ejjabli, Hamza Errahoui, Aymane El Haji, Youssef Lachtioui, Omar Bajjou
Published: 202610.1007/s00894-025-06624-0
Abstract
CONTEXT: Perovskite hydrides are promising candidates for optoelectronic and hydrogen-related technologies, where B-site substitution offers an effective route to tune functional properties. We investigate BaNaH3X (X = Ni, Pd, Pt) to clarify how movi…
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