What question did this study set out to answer?

This research aims to explore the effects of hydrogen passivation on the properties of 2D materials.

May 7, 2026Physical Chemistry Chemical Physics0 citations

ψ-BCN Monolayers as Emerging 2D Materials: Effects of Hydrogen Passivation on Structure, Stability, and Functionality

DADilna AzhikodanCochin University of Science and Technology DRDebesh R. RoySardar Vallabhbhai National Institute of Technology Surat MEMarcus EinertTechnical University of Darmstadt

Key Points

This research aims to explore the effects of hydrogen passivation on the properties of 2D materials.
Utilized density functional theory (DFT) for analysis.
Investigated structural, vibrational, electronic, optical, and mechanical properties.
Examined non-hexagonal topologies within 2D materials.
Hydrogen passivation enhances stability and structural properties of 2D materials.
Revealed significant changes in optical and mechanical properties post-passivation.
Identified new functionalities arising from structural modifications.

Abstract

Two-dimensional (2D) materials with non-hexagonal topologies provide a promising platform for investigating unconventional electronic, optical, and mechanical properties. Using density functional theory (DFT), we investigate the structural, vibrational, electronic, and...

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