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

Abstract

The search for highly effective and environmentally safe photocatalysts for water splitting and photovoltaic solar cells is essential for renewable solar energy conversion and storage. Based on first-principle calculations, we show that novel 2D β-PdX₂ (X = S, Te) monolayer possesses excellent stability and great potential in solar energy conversion applications. Comprehensive studies show that the β-PdS₂ monolayer exhibits semiconductor characteristics with an indirect gap, suitable band alignment, efficient carrier separation, and high solar to hydrogen (STH) efficiency, supporting its good photoelectronic performance. The surface catalytic and adsorption/intercalation energy calculation reveals that the photogenerated electrons have adequate driving forces to render hydrogen reduction half-reactions to proceed spontaneously and the ability to cover and incorporate water molecules on the β-PdS₂ monolayer. Besides, the β-PdTe₂ monolayer is a promising donor material for excitonic solar cells with high photovoltaic performance. More importantly, due to suitable donor band gap and small conduction band offset in the proposed type-II heterostructure, the power conversion efficiencies (PCE) were calculated up to ∼23% (β-PdTe₂/WTe₂), ∼21% (β-PdTe₂/MoTe₂) and ∼18% (β-PdTe₂/β-PdS₂), making it a promising candidate for solar energy conversion applications.