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Electronics 2016, 5(4), 91; doi:10.3390/electronics5040091

Energetic Stabilities, Structural and Electronic Properties of Monolayer Graphene Doped with Boron and Nitrogen Atoms

1
Department of Electrical and Electronics Engineering, Birla Institute of Technology and Science-Pilani, Dubai Campus, Dubai 345055, United Arab Emirates
2
Department of Chemical Engineering, The Petroleum Institute, Abu Dhabi 2533, United Arab Emirates
3
Department of Electronics and Communication Engineering, DIT University (DITU), Dehradun 248009, India
4
Department of Physics, Birla Institute of Technology and Science-Pilani, Dubai Campus, Dubai 345055, United Arab Emirates
*
Authors to whom correspondence should be addressed.
Academic Editors: Yoke Khin Yap and Zhixian Zhou
Received: 6 November 2016 / Revised: 23 November 2016 / Accepted: 6 December 2016 / Published: 14 December 2016
(This article belongs to the Special Issue Two-Dimensional Electronics and Optoelectronics)

Abstract

The structural, energetic, and electronic properties of single-layer graphene doped with boron and nitrogen atoms with varying doping concentrations and configurations have been investigated here via first-principles density functional theory calculations. It was found that the band gap increases with an increase in doping concentration, whereas the energetic stability of the doped systems decreases with an increase in doping concentration. It was observed that both the band gaps and the cohesive energies also depend on the atomic configurations considered for the substitutional dopants. Stability was found to be higher in N-doped graphene systems as compared to B-doped graphene systems. The electronic structures of B- and N-doped graphene systems were also found to be strongly influenced by the positioning of the dopant atoms in the graphene lattice. The systems with dopant atoms at alternate sublattices have been found to have the lowest cohesive energies and therefore form the most stable structures. These results indicate an ability to adjust the band gap as required using B and N atoms according to the choice of the supercell, i.e., the doping density and substitutional dopant sites, which could be useful in the design of graphene-based electronic and optical devices. View Full-Text
Keywords: structural; energetic; electronic; density functional theory; band gap; stability; doped graphene; cohesive energies structural; energetic; electronic; density functional theory; band gap; stability; doped graphene; cohesive energies
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Varghese, S.S.; Swaminathan, S.; Singh, K.K.; Mittal, V. Energetic Stabilities, Structural and Electronic Properties of Monolayer Graphene Doped with Boron and Nitrogen Atoms. Electronics 2016, 5, 91.

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