Two-dimensional β-PdX₂ (X = S, Te) monolayers for efficient solar energy conversion applications

The search for highly effective and environmentally safe photocatalysts water splitting photovoltaic solar cells is essential renewable energy conversion storage. Based on first principles calculations, we show that novel 2D $\beta$-PdX$_2$ (X = S, Te) monolayer possesses excellent stabilities great potentials in applications. Comprehensive studies the exhibits semiconductor characteristics with an indirect gap, suitable band alignment, efficient carrier separation, high to hydrogen (STH) efficiencies, supporting its good photoelectronic performance. surface catalytic adsorption/intercalation energies calculation reveals photogenerated holes have adequate driving forces render reduction half-reactions proceed spontaneously ability cover incorporate molecules monolayer. Besides, promising donor material excitonic More importantly, due gap small conduction offset proposed type-II heterostructure, calculated power efficiencies (PCE) up ~23% ($\beta$-PdX$_2$/WTe$_2$), ~21% ($\beta$-PdX$_2$/ MoTe$_2$) ~18% ($\beta$-PdTe2/$\beta$-PdX$_2$), making it a candidate