Smruti Ranjan Parida | Searcharxiv

arXiv2026

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

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.

cond-mat.mtrl-sci↗

arXiv2025

First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization

Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential applications. In this article, using first principles calculations, we report, for the first time, the visible-light photocatalytic activity of a BO monolayer for water splitting under mechanical strain and surface modification with single- and double-atom decorations (C, N, Si, Ge, P, As). The pristine BO monolayer exhibits an indirect band gap of 3.8 eV with band edges spanning the water redox potentials, but its optical absorption lies in the UV region (~ 4.5 eV). Strain engineering tunes the band gap and band alignment with a minimal shifting in the optical absorption (~0.5 eV). Single atom decoration produces a metallic state for elements like N, P, As, and an insulating state for single C, Si, Ge with a partial shifting in optical absorption. In contrast, double atom decoration produces substantial band gap reduction, improved band alignment, a pronounced red-shift in optical absorption into the visible range (1.6 to 3.2 eV) thus satisfying the criteria for water splitting. The stability of all the adsorbed configurations was confirmed by negative formation energy and ab-initio molecular dynamics simulations. These findings suggest BO monolayer functionalization can improve photocatalytic efficiency, providing hydrogen generation insights.

cond-mat.mtrl-sci↗