DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters

Hilal Küçük; İsa Baruğ; Meryem Yurt

doi:10.59313/jsr-a.1812225

DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters

Abstract

2d materials occupy a very important place, especially in industrial areas. Graphene is used in many areas through its stable structure, high durability and special electronic structure. The graphene surface is modified by various methods in order to increase the efficiency of the structure according to the working area and to obtain more stable structures in different conditions. In this study, the electronic properties of the doped various boron clusters on graphene were examined using a computational program-DFT and stable structures were observed. The primary reason for choosing boron atoms as the atom to be doped is that the boron atom is as light as carbon. Among the boron cluster, B_N (9 ≥ N ≥ 3), the most stable structures are B₅ and B₆ cluster structures. Only the B₃-Gr structure graphene can stand horizontally on the surface. To understand bond type of atoms, the bond properties are calculated with Crystal orbital Hamiltonian population analysis. The vast majority of structures show semiconductor properties while B₃-Gr ConfigurationandB₆-Grstructure.

Keywords

References

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Details

Primary Language

English

Subjects

Surface Properties of Condensed Matter

Journal Section

Research Article

Authors

Hilal Küçük ^*
0000-0002-6655-5602
Türkiye

İsa Baruğ
0009-0005-6830-3248
Türkiye

Meryem Yurt
0009-0009-6589-1768
Türkiye

Publication Date

June 30, 2026

Submission Date

October 28, 2025

Acceptance Date

January 7, 2026

Published in Issue

Year 2026 Number: 065

DOI

https://doi.org/10.59313/jsr-a.1812225

IZ

https://izlik.org/JA42ED88JY

Cite

RIS / Bibtex

APA

Küçük, H., Baruğ, İ., & Yurt, M. (2026). DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters. Journal of Scientific Reports-A, 065, 17-28. https://doi.org/10.59313/jsr-a.1812225

AMA

1.Küçük H, Baruğ İ, Yurt M. DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters. JSR-A. 2026;(065):17-28. doi:10.59313/jsr-a.1812225

Chicago

Küçük, Hilal, İsa Baruğ, and Meryem Yurt. 2026. “DFT Study: Investigation of Electronic Properties and Bond Behavior of Graphene Structure Doped With Various Boron Clusters”. Journal of Scientific Reports-A, nos. 065: 17-28. https://doi.org/10.59313/jsr-a.1812225.

EndNote

Küçük H, Baruğ İ, Yurt M (June 1, 2026) DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters. Journal of Scientific Reports-A 065 17–28.

IEEE

[1]H. Küçük, İ. Baruğ, and M. Yurt, “DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters”, JSR-A, no. 065, pp. 17–28, June 2026, doi: 10.59313/jsr-a.1812225.

ISNAD

Küçük, Hilal - Baruğ, İsa - Yurt, Meryem. “DFT Study: Investigation of Electronic Properties and Bond Behavior of Graphene Structure Doped With Various Boron Clusters”. Journal of Scientific Reports-A. 065 (June 1, 2026): 17-28. https://doi.org/10.59313/jsr-a.1812225.

JAMA

1.Küçük H, Baruğ İ, Yurt M. DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters. JSR-A. 2026;:17–28.

MLA

Küçük, Hilal, et al. “DFT Study: Investigation of Electronic Properties and Bond Behavior of Graphene Structure Doped With Various Boron Clusters”. Journal of Scientific Reports-A, no. 065, June 2026, pp. 17-28, doi:10.59313/jsr-a.1812225.

Vancouver

1.Hilal Küçük, İsa Baruğ, Meryem Yurt. DFT study: investigation of electronic properties and bond behavior of graphene structure doped with various boron clusters. JSR-A. 2026 Jun. 1;(065):17-28. doi:10.59313/jsr-a.1812225