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Hadia Khalil

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Open access Sep 2026

Harnessing the Potential of 2D Ti3C2 MXene: A First-Principles Study on Structural, Electronic, Optical, and Mechanical Properties

In this study, we employ first-principles density functional theory (DFT) calculations using the CASTEP framework to investigate the structural, electronic, mechanical, and optical properties of the two-dimensional (2D) Ti3C2 MXene material. The optimized structure reveals a hexagonal P63/mmc (194) symmetry, confirming...

Muhammad Aqib, Muhammad Irfan, Hadia Khalil et al. · 0 citations

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