Edge Modification and Site-Selective Functionalization of Graphene Quantum Dots: A Versatile Technique for Designing Tunable Optoelectronic and Sensing Devices
Abstract:This work successfully traces the imprints of zigzag/armchair-edge
modification and site-selective functionalization by different chemical
species in dictating the structural, electronic, and optical properties
of low-symmetry structural isomers of graphene quantum dots (GQDs).
Our time-dependent density functional theory-based computations reveal
that the electronic band gap reduction is greater for zigzag-edge
functionalization than for armchair-edge modification by chlorine
atoms. The computed optical absor… Show more
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