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Article

Novel Van Der Waals Heterostructures Based on Borophene, Graphene-like GaN and ZnO for Nanoelectronics: A First Principles Study

1
Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia
2
Laboratory of Wearable Biocompatible Devices and Bionic Prostheses, I.M. Sechenov First Moscow State Medical University, Trubetskaya Street 8-2, 119991 Moscow, Russia
*
Author to whom correspondence should be addressed.
Academic Editor: Antonio Polimeni
Materials 2022, 15(12), 4084; https://doi.org/10.3390/ma15124084
Received: 29 April 2022 / Revised: 30 May 2022 / Accepted: 6 June 2022 / Published: 8 June 2022
(This article belongs to the Special Issue New Van der Waals Heterostructures for Opto and Nanoelectronics)
At present, the combination of 2D materials of different types of conductivity in the form of van der Waals heterostructures is an effective approach to designing electronic devices with desired characteristics. In this paper, we design novel van der Waals heterostructures by combing buckled triangular borophene (tr-B) and graphene-like gallium nitride (GaN) monolayers, and tr-B and zinc oxide (ZnO) monolayers together. Using ab initio methods, we theoretically predict the structural, electronic, and electrically conductive properties of tr-B/GaN and tr-B/ZnO van der Waals heterostructures. It is shown that the proposed atomic configurations of tr-B/GaN and tr-B/ZnO heterostructures are energetically stable and are characterized by a gapless band structure in contrast to the semiconductor character of GaN and ZnO monolayers. We find the phenomenon of charge transfer from tr-B to GaN and ZnO monolayers, which predetermines the key role of borophene in the formation of the features of the electronic structure of tr-B/GaN and tr-B/ZnO van der Waals heterostructures. The results of the calculation of the current–voltage (I–V) curves reveal that tr-B/GaN and tr-B/ZnO van der Waals heterostructures are characterized by the phenomenon of current anisotropy: the current along the zigzag edge of the ZnO/GaN monolayers is five times greater than along the armchair edge of these monolayers. Moreover, the heterostructures show good stability of current to temperature change at small voltage. These findings demonstrate that r-B/GaN and tr-B/ZnO vdW heterostructures are promising candidates for creating the element base of nanoelectronic devices, in particular, a conducting channel in field-effect transistors. View Full-Text
Keywords: van der Waals heterostructures; first principles calculations; density functional theory; triangulated borophene; graphene-like gallium nitride; zinc oxide; band structure; density of states; current–voltage curves van der Waals heterostructures; first principles calculations; density functional theory; triangulated borophene; graphene-like gallium nitride; zinc oxide; band structure; density of states; current–voltage curves
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MDPI and ACS Style

Slepchenkov, M.M.; Kolosov, D.A.; Glukhova, O.E. Novel Van Der Waals Heterostructures Based on Borophene, Graphene-like GaN and ZnO for Nanoelectronics: A First Principles Study. Materials 2022, 15, 4084. https://doi.org/10.3390/ma15124084

AMA Style

Slepchenkov MM, Kolosov DA, Glukhova OE. Novel Van Der Waals Heterostructures Based on Borophene, Graphene-like GaN and ZnO for Nanoelectronics: A First Principles Study. Materials. 2022; 15(12):4084. https://doi.org/10.3390/ma15124084

Chicago/Turabian Style

Slepchenkov, Michael M., Dmitry A. Kolosov, and Olga E. Glukhova. 2022. "Novel Van Der Waals Heterostructures Based on Borophene, Graphene-like GaN and ZnO for Nanoelectronics: A First Principles Study" Materials 15, no. 12: 4084. https://doi.org/10.3390/ma15124084

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