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arXiv · 2608.29340

Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting

Soumendra Kumar Das·Smruti Ranjan Parida·Tapas Kumbhakar·Prasanjit Samal·Sridhar Sahu
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Abstract

Photocatalytic water splitting offers a viable pathway for sustainable hydrogen production. In this study, first-principles density functional theory calculations were performed to explore the strain-dependent photocatalytic behaviour of a two-dimensional g-C3N4/GeS heterostructure. The heterostructure shows type-II band alignment with an indirect band gap of 2.17 eV, smaller than those of the individual g-C3N4 (2.81 eV) and GeS (3.31 eV) monolayers. Biaxial tensile strain up to 3% effectively modulates the band gap and band edge positions, allowing suitable alignment with water redox potentials. The calculated Gibbs free energy for the hydrogen evolution reaction (ΔGHER) is 0.2 eV for the pristine heterostructure and approaches near-thermoneutral values (-/+ 0.1 eV) under +1% and +2% strain. Meanwhile, the OER overpotential decreases from 2.17 V to 0.97 V with increasing strain. AIMD simulations and optical absorption in the visible region confirm the thermodynamic stability and promising photocatalytic potential of the heterostructure for hydrogen generation.

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Soumendra Kumar Das, Smruti Ranjan Parida, Tapas Kumbhakar, Prasanjit Samal, Sridhar Sahu. 2026-08-29. Strain-Driven Electronic and Catalytic Modulation of g-C3N4/GeS van der Waals heterostructure for Photocatalytic Water Splitting. https://arxiv.org/abs/2608.29340

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