Author

Sridhar Sahu

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Preprint Aug 2026

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 ba...

Soumendra Kumar Das, S. Parida, Tapas Kumbhakar et al. · 0 citations

Preprint Aug 2026

Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics

In this work, we combine first-principles calculations, ab initio molecular dynamics (AIMD), and machine-learning-interatomic-potential molecular dynamics (MLIP-MD) to investigate lithium storage and transport in two-dimensional Cu$_8$B$_{14}$, including an experimentally identified line-defect configuration. Pristine...

Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty et al. · 0 citations