Analysis of electronic properties and sensing applications in Graphene/BC3 heterostructures · Alnoor Digital Repository

Title

Analysis of electronic properties and sensing applications in Graphene/BC3 heterostructures

Abstract

Many research studies have been conducted into the applications of the heterostructures of graphene (Gr) and boron carbide (BC3) in real-world devices after they were synthesized successfully by researchers. Thanks to their unique electronic attributes and high surface-to-volume ratio, the above-mentioned two-dimensional nanosheets (NSs) such as have enjoyed the interest of many research groups and scientists. Within this piece of research, the electronic and structural attributes of pure Gr (PGr), pure BC3 (PBC3) and their in-plane heterostructures were investigated by employing the DFT along with the density functionals B3LYP and WB97XD. The results demonstrated that by increasing the concentration of the B-C, there was a gradual increase in the bandgap. Also, the structural stability of the NSs was good and the cohesive energy was favourable. In addition, the adhesion attributes of these NSs were investigated towards two toxic gasses, namely CO and SO2. Amongst the heterostructures, after exposure to CO and SO2, the adhesion energy of GBC3I was greater, which was approximately −0.487 eV and −0.229 eV, respectively. Following the adhesion of SO2 onto the surface of the NSs, apart from the PGr, there was a significant change in their electronic attributes such as conductance, workfunction, Fermi level, the LUMO, the HOMO and the bandgap. However, following the adhesion of CO, the above-mentioned attributed remained almost the same. Based on the NBO and Mulliken charge analysis, there was a charge transport from the gasses to the NSs. Despite the fact that the adhesion energies for CO were relative higher than the adhesion energies for SO2 for the NSs, the analysis of the MEP maps, the charge transport and the electronic attributes demonstrated that the NSs can be used as promising nanosensors for the detection of SO2 rather than CO.

Scientific Type

غير معروف

Link

https://www.sciencedirect.com/science/article/abs/pii/S1010603024005604

Journal volume

Volume 459

Collaboration type

مشترك

Publish Date

September 12, 2024

Participated Universities (Publication)

Alnoor University

Scopus status

In Scopus

Scopus index year

2 024

Scopus quarter

1

Scopus citation score

6.699999809

Clarivate status

Not In Clarivate

Pub. Med. status

Not In PubMed

Author (Publication)

احمد إسماعيل صابر حميد

Journal (Publication)

Journal of Photochemistry and Photobiology A: Chemistry

Publisher (Publication)

Elsevier

ISSN

1010-6030

Country (Publication)

Switzerland

Country type

عالمية

College (Publication)

College of Dentistry

Departement (Publication)

Department of Dentistry