Computation Investigation on Doped Graphene for Advanced Electronic Structure: A First-Principles Investigation with Indium and Antimony

Riddhisiddhiba Zala; Drashti Sagpariya; Gaurav Jadav; Sandhya Dodia; Tanvi Dudharejiya; Nirali Udani; DK Dhruv; VD Bhatt; JH Markna; Bharat Kataria

doi:10.61797/ijanca.v3i2.367

Riddhisiddhiba Zala Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India
Drashti Sagpariya Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India
Gaurav Jadav School of Applied Science and Technology, Gujarat Technological University Ahmedabad, India - 382424 https://orcid.org/0000-0002-1061-0270
Sandhya Dodia School of Applied Science and Technology, Gujarat Technological University Ahmedabad, India - 382424 https://orcid.org/0009-0003-6449-6092
Tanvi Dudharejiya Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India https://orcid.org/0009-0009-9178-0148
Nirali Udani Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India https://orcid.org/0009-0001-8935-5216
DK Dhruv Natubhai V. Patel College of Pure and Applied Sciences, Vallabh Vidyanagar, Gujarat, India 388120
VD Bhatt School of Applied Science and Technology, Gujarat Technological University Ahmedabad, India - 382424 https://orcid.org/0000-0002-1587-3301
JH Markna Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India https://orcid.org/0000-0002-4243-9586
Bharat Kataria Department of Nano Science and Advanced Materials, Saurashtra University, Rajkot-360005, Gujarat, India https://orcid.org/0000-0002-5139-6063

DOI: https://doi.org/10.61797/ijanca.v3i2.367

Keywords: Graphene, Electronic properties, Doping, Indium, Antimony, Band engineering Density of States (DOS)

Abstract

This study investigates the impact of Indium (In) and Antimony (Sb) doping on the electronic properties of graphene using Density Functional Theory (DFT) for structure optimization calculations. The doping effect was analyzed with dopant concentrations of 0.72% (two dopant atoms) and 2.88% (eight dopant atoms). The results show that doping graphene with In and Sb produces p-type and n-type semiconductors, respectively. As the quantity of dopants increases, graphene transitions from a semimetal to a semiconductor. Specifically, the band gaps for graphene doped with two and eight atoms of In are 0.5451 eV and 0.1443 eV, while those doped with two and eight atoms of Sb are 1.5684 eV and 0.5726 eV, respectively. These findings highlight the potential for customizing the electronic properties of graphene through doping, making it suitable for various electronic applications.