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Study of BC14N-bilayer graphene : Effects of atomic spacing and interatomic interaction between B and N atoms

Study of BC14N-bilayer graphene : Effects of atomic spacing and interatomic interaction between B and N atoms


Title: Study of BC14N-bilayer graphene : Effects of atomic spacing and interatomic interaction between B and N atoms
Author: Abdullah, Nzar Rauf
Rashid, Hunar Omar
Guðmundsson, Viðar
Date: 2021-08
Language: English
Scope:
Department: Faculty of Physical Sciences
Series: Superlattices and Microstructures; 156()
ISSN: 0749-6036
DOI: https://doi.org/10.1016/j.spmi.2021.106981
Subject: Þéttefnisfræði; Bilayer graphene; DFT; Electronic structure; Optical properties; Thermoelectric; Materials Science (all); Condensed Matter Physics; Electrical and Electronic Engineering
URI: https://hdl.handle.net/20.500.11815/2951

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Citation:

Abdullah , N R , Rashid , H O & Guðmundsson , V 2021 , ' Study of BC 14 N-bilayer graphene : Effects of atomic spacing and interatomic interaction between B and N atoms ' , Superlattices and Microstructures , vol. 156 , 106981 . https://doi.org/10.1016/j.spmi.2021.106981

Abstract:

We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC14N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, both the B and the N atoms are doped in the same layer while the other layer is undoped. Second, the B and N atoms are doped in both layers. An attractive interaction between the B and N atoms does not influence the interlayer interaction in the first case, while it does in the second case. We find that the strong B-N attractive interaction in one layer induces metallic behavior due to the crossing of the valence band and the Fermi energy, while the strong attractive interaction between both layers induces a semiconductor property arising from the emergence a bandgap. We therefore confirm that the metallic-like BLG is not a good material for thermal devices because it has a low figure of merit, while we notice that the semiconductor-like BLG has a high Seebeck coefficient and figure of merit as well as a low thermal conductivity. The strong attractive interaction of the B-N atoms between the layers gives rise to a prominent peak to appear in dielectric function, the excitation and the absorption spectra in the low energy, visible range, while a very weak peak is seen in the case of a strong attractive interaction between the B and N doped in one layer. Last, the ferromagnetic and anti-ferromagnetic phases of the BN-codoped structures are also discussed. Controlling the B and N atomic configurations in the BLG may help to improve the material for use in both thermoelectric and optoelectronic devices.

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© 2021 Elsevier Ltd

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