Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC. Our results show that BC is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching , a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in and decreases to zero in . BC nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0–1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character.
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14 October 2019
Research Article|
October 10 2019
Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption
Asadollah Bafekry
;
Asadollah Bafekry
a)
1
Department of Physics, University of Guilan
, 41335-1914 Rasht, Iran
2
Department of Physics, University of Antwerp
, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
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Saber Farjami Shayesteh
;
Saber Farjami Shayesteh
1
Department of Physics, University of Guilan
, 41335-1914 Rasht, Iran
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Mitra Ghergherehchi;
Mitra Ghergherehchi
3
College of Electronic and Electrical Engineering, Sungkyun kwan University
, 16419 Suwon, Korea
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Francois M. Peeters
Francois M. Peeters
2
Department of Physics, University of Antwerp
, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
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Asadollah Bafekry
1,2,a)
Saber Farjami Shayesteh
1
Mitra Ghergherehchi
3
Francois M. Peeters
2
1
Department of Physics, University of Guilan
, 41335-1914 Rasht, Iran
2
Department of Physics, University of Antwerp
, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
3
College of Electronic and Electrical Engineering, Sungkyun kwan University
, 16419 Suwon, Koreaa)
Electronic mail: [email protected]
J. Appl. Phys. 126, 144304 (2019)
Article history
Received:
March 24 2019
Accepted:
September 26 2019
Citation
Asadollah Bafekry, Saber Farjami Shayesteh, Mitra Ghergherehchi, Francois M. Peeters; Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption. J. Appl. Phys. 14 October 2019; 126 (14): 144304. https://doi.org/10.1063/1.5097264
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