Comparative study of the structural and optoelectronic properties of covalently bonded T-graphene-like bilayer nanoflakes: an ab initio investigation

RSC Advances 2026 Open access

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Authors: Abu Talha, Mohsina Faria Mou, Provati Rahman, Abdullah Al Roman, Debashis Roy, Mohammad Tanvir Ahmed
DOI: 10.1039/d6ra04653c
Cited by: 1
References: 64

Abstract

N exhibits the highest reactivity, as shown by its low global hardness. UV-vis analysis confirms strong absorption in the UV and visible regions, with heteroatom doping and stacking inducing a significant redshift that broadens absorption. A critical finding from QTAIM analysis reveals the strong covalent bonds complemented by π-π* stacking and Reduced Density Gradient (RDG). These results highlight that these covalently-bonded MBLs are robust materials with highly tunable properties, possibly making them promising candidates for applications in sensing, catalysis, and nano-optoelectronics.

Fields of Study & Subjects

2D Materials and Applications Graphene research and applications Covalent Organic Framework Applications

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
40
Pages
46961–46977
Publication date
1 January 2026
Language
EN