Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study

• Published in: International journal of quantum chemistry 2021-08, Vol.121 (16), p.n/a
• Main Authors: Chettri, B., Patra, P. K., Lalmuanchhana, Lalhriatzuala, Verma, Swati, Rao, B. Keshav, Verma, Mohan L., Thakur, Vishal, Kumar, Narender, Hieu, Nguyen N., Rai, D. P.
• Format: Article
• Language: English
• Subjects: B/N‐site; Bilayers; Boron nitride; Chemistry; Density functional theory; DFT; Doping; Energy bands; Energy gap; Ferromagnetism; magnetic moment; Magnetic moments; Magnetic properties; Magnetic semiconductors; Optical properties; Physical chemistry; Quantum physics; spintronics
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26680

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 0.998μB, respectively. For double doping at B/N sites the net magnetic moment increases to 1.998 and 1.824μB, 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. (Left) The C‐doped h‐BN bilayer at B and N sites. C‐doped sites induces a finite value of magnetic moment (shown by red arrow). (Right) The adhesion energies of the C‐doped with different concentration at B and N sites. 1, 2, 3 C represents the number of C‐doped at the respective B/N‐sites.