Authors
Mostafa Torkashvand, Saeedeh Sarabadani Tafreshi, Caterina Cocchi, Surender Kumar
Published in
Nanoscale. Jul 07, 2026. Epub Jul 07, 2026.
Abstract
Identifying materials that simultaneously straddle the water redox potentials and possess an intrinsic electric field is crucial for achieving high solar-to-hydrogen (STH) efficiency. Using state-of-the-art first-principles calculations, including a range-separated hybrid functional and spin-orbit coupling, we investigate MoXY/WXY (X, Y = S, Se) Janus bilayers for overall water splitting. We find a critical competition between the metal-to-metal chemical potential difference and the intrinsic dipoles at the interface between the Janus monolayers. The Se-Se interfaced heterobilayer is intrinsically capable of driving water splitting, while its S-S counterpart can meet the redox requirements through pH modulation. For both configurations, a remarkable STH efficiency of 17.1% is anticipated. Furthermore, we predict a threshold of 1.0 eV for the built-in potential gradient to govern the transition from overall water splitting to band-edge pinning. Compared to homobilayers, heterobilayers benefit from the reciprocity between layer-specific dipoles and the Mo/W chemical potential difference, which promotes spatial separation and suppresses recombination, overall enhancing hydrogen production. Our results establish specific electronic descriptors for Janus heterostructures, providing a rational design rule for maximizing solar-driven hydrogen production in asymmetric two-dimensional materials.
PMID:
42411307
Bibliographic data and abstract were imported from PubMed on 07 Jul 2026.
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