Magnetic moment in hexagonal Boron Nitride (h – BN) with Carbon doping: Density functional theory study

Abstract As a 2D material continuously being researched, h-BN is a unique material with the potential to develop its applications. Basically, h-BN is an insulating and non-magnetic material. However, in its development, this material can become a candidate in the fields of energy to optoelectronic devices. This can be achieved by modifying the h-BN structure by providing various defect models. In this study, we modified the 4 × 4 × 1 h-BN structure with C doping in h-BN to determine the magnetic and electrical properties in h-BN doped with C atoms. Our calculations are based on Density Functional Theory with the Generalized Gradient Approximation – Perdew – Burke – Ernzerhof correlation exchange function. This C doping replaces several N atoms in the h-BN layer. The results obtained are the emergence of magnetic moment values that induce the magnetic properties of h-BN. The existing magnetic properties will provide opportunities for the development of h-BN.