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Article

First-Principles Study of the Electronic Properties and Thermal Expansivity of a Hybrid 2D Carbon and Boron Nitride Material

1
Department of chemistry, University of the Free State, Bloemfontein 9300, South Africa
2
Institute of Applied and Physical Chemistry and Center for Environmental Research and Sustainable Technology, University of Bremen, 28359 Bremen, Germany
*
Authors to whom correspondence should be addressed.
Received: 16 December 2020 / Revised: 31 December 2020 / Accepted: 6 January 2021 / Published: 12 January 2021
(This article belongs to the Collection Feature Papers in the Science and Engineering of Carbons)
In an attempt to push the boundary of miniaturization, there has been a rising interest in two-dimensional (2D) semiconductors with superior electronic, mechanical, and thermal properties as alternatives for silicon-based devices. Due to their fascinating properties resulting from lowering dimensionality, hexagonal boron nitride (h-BN) and graphene are considered promising candidates to be used in the next generation of high-performance devices. However, neither h-BN nor graphene is a semiconductor due to a zero bandgap in the one case and a too large bandgap in the other case. Here, we demonstrate from first-principles calculations that a hybrid 2D material formed by cross-linking alternating chains of carbon and boron nitride (HCBN) shows promising characteristics combining the thermal merits of graphene and h-BN while possessing the electronic structure characteristic of a semiconductor. Our calculations demonstrate that the thermal properties of HCBN are comparable to those of h-BN and graphene (parent systems). HCBN is dynamically stable and has a bandgap of 2.43 eV. At low temperatures, it exhibits smaller thermal contraction than the parent systems. However, beyond room temperature, in contrast to the parent systems, it has a positive but finitely small linear-thermal expansion coefficient. The calculated isothermal bulk modulus indicates that at high temperatures, HCBN is less compressible, whereas at low temperatures it is more compressible relative to the parent systems. The results of our study are important for the rational design of a 2D semiconductor with good thermal properties. View Full-Text
Keywords: density functional perturbation theory (DFPT); linear thermal expansion coefficient; bulk modulus; hybrid material; graphene; hexagonal boron nitride (h-BN); specific heat capacity at constant pressure density functional perturbation theory (DFPT); linear thermal expansion coefficient; bulk modulus; hybrid material; graphene; hexagonal boron nitride (h-BN); specific heat capacity at constant pressure
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MDPI and ACS Style

Olaniyan, O.; Moskaleva, L.V. First-Principles Study of the Electronic Properties and Thermal Expansivity of a Hybrid 2D Carbon and Boron Nitride Material. C 2021, 7, 5. https://0-doi-org.brum.beds.ac.uk/10.3390/c7010005

AMA Style

Olaniyan O, Moskaleva LV. First-Principles Study of the Electronic Properties and Thermal Expansivity of a Hybrid 2D Carbon and Boron Nitride Material. C. 2021; 7(1):5. https://0-doi-org.brum.beds.ac.uk/10.3390/c7010005

Chicago/Turabian Style

Olaniyan, Okikiola; Moskaleva, Lyudmila V. 2021. "First-Principles Study of the Electronic Properties and Thermal Expansivity of a Hybrid 2D Carbon and Boron Nitride Material" C 7, no. 1: 5. https://0-doi-org.brum.beds.ac.uk/10.3390/c7010005

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