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Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study
Author(s) -
Chettri B.,
Patra P. K.,
Verma Swati,
Rao B. Keshav,
Verma Mohan L.,
Thakur Vishal,
Kumar Narender,
Hieu Nguyen N.,
Rai D. P.
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26680
Subject(s) - magnetic moment , doping , spintronics , density functional theory , magnetic semiconductor , condensed matter physics , materials science , band gap , bilayer , ferromagnetism , semiconductor , direct and indirect band gaps , chemistry , optoelectronics , computational chemistry , physics , membrane , biochemistry
Abstract We have reported the electronic, magnetic and optical properties of carbon doped bilayer hexagonal boron nitride (h‐BN) using thedensity functional theory. A single C‐doping at B/N sites gives the large band gap similar to dilute magnetic semiconducting behaviour with a finite net magnetic moment of 1.001 and 0.998 μ B , respectively. For double doping at B/N sites the net magnetic moment increases to 1.998 and 1.824 μ B , respectively. Upon C‐doping at N‐site, we obtained transition from non‐magnetic semiconductor (pristine) → magnetic semiconductor (1C) → half‐metal ferromagnetic (2C) → metal (3C). In case of the B site, we observed metallic behaviour for 2C‐doping. As 1,2 C‐doping at the B site reduces the energy band gap from 1.8 eV to 0.81 eV, falls in the visible range and offers an opportunity to utilized as a photocatalyst material. C‐doped systems show a magnetic semiconducting behavior crucial for spintronic applications.