Tunable Rashba Splitting in Janus InXPbP (X = S, Se, Te) Monolayers for Enhanced Photocatalytic Water Splitting

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Original abstract

Janus two-dimensional (2D) materials exhibiting Rashba spin splitting have recently attracted considerable attention owing to their potential applications in spintronic devices and photocatalytic water splitting. In this work, we investigate, using first-principles calculations, the structural, mechanical, electronic, optical, and photocatalytic properties of Janus InXPbP (X = S, Se, Te) monolayers that exhibit significant Rashba effects. Our results demonstrate that all three monolayers are energetically, dynamically, and mechanically stable, as evidenced by cohesive energy calculations, phonon dispersion analysis, and elastic constants. By varying the chalcogen atom (X = S, Se, Te), the Rashba effect in InXPbP can be effectively tuned. Rashba parameters of 0.16 and 0.20 eVÅ are obtained near the conduction-band minimum (CBM) for InSPbP and InSePbP, respectively, whereas InTePbP exhibits giant Rashba spin splitting near both the CBM and valence-band maximum (VBM), with corresponding Rashba parameters of 0.90 and 0.87 eVÅ. Furthermore, the Janus InXPbP monolayers exhibit suitable band gaps of 1.21, 1.27, and 0.76 eV for InSPbP, InSePbP, and InTePbP, respectively, which are favorable for photocatalytic applications. All three monolayers possess suitable band-edge alignments for overall water splitting, yielding solar-to-hydrogen (STH) conversion efficiencies of 21.67%, 26.03%, and 29.83% for InSPbP, InSePbP, and InTePbP, respectively. Our findings not only enrich the family of Janus materials but also suggest that the Janus InXPbP monolayers are promising candidates for spintronic devices and high-performance photocatalytic water-splitting applications.

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