Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A <scp>density functional theory</scp> study
B. Chettri, P. K. Patra, Lalmuanchhana, Lalhriatzuala, Swati Verma, B. K. Rao, Mohan L. Verma, Vishal Thakur, Narender Kumar, Nguyen N. Hieu, P. Raics
Abstract
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.