Electronic Structure Modulation and Photocatalytic Evaluation of Graphene-Based Systems: A Density Functional Theory Approach

Author(s)	Dr. Saravana Kumar Sadagopalan, Ms. Lekshmi Priya S, Ms. Remya Muralimanohar, Ms. Suchithra S
Country	India
Abstract	This study presents a theoretical investigation of the photocatalytic behavior of pristine and modified carbon-based systems, including TiO₂, graphene nanoplatelets, and TiO₂/graphene nanocomposites. Using Density Functional Theory (DFT), we analyzed the electronic properties—band structure, density of states (DOS), and charge density—of pristine graphene and various doped graphene systems (B-doped, N-doped, and Co-adsorbed graphene). Theoretical insights confirmed the role of dopants and heterojunctions in modulating electronic structure and enhancing charge separation. These findings highlights the promise of graphene-based modifications for high-efficiency photocatalysis.
Keywords	Density Functional theory, Density of States, Band Structure, Photocatalytic Activity
Field	Physics > Nano Technology / Nuclear
Published In	Volume 16, Issue 3, July-September 2025
Published On	2025-08-24
DOI	https://doi.org/10.71097/IJSAT.v16.i3.7857
Short DOI	https://doi.org/g9x3zh

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International Journal on Science and Technology