The first principle study of magnetic, electronic, and optical properties of Co- and Mn-doped boron nitride nanosheets

Abstract

In the present study, the magnetic, electronic, and optical properties of Co- and Mn-doped BN nanosheets [substituting one Mn(Co) atom on B (MnB or CoB), N (MnN or CoN), or two Mn(Co) atoms with B and its adjacent N atom (MnBN or CoBN) sites] for both perpendicular (E||c) and parallel (E||a) electromagnetic wave polarization have been investigated by the first principle calculations based on density functional theory. In this regard, optical parameters of Co/BN and Mn/BN including dielectric function, absorption, optical conductivity, extinction index, energy loss function, and reflectivity and refraction index are calculated. Magnetic investigations also show that compared to the pure BN sheet with 4.5 eV bandgap and zero magnetic moment, placing Co or Mn atom in the BN sheet decreases the bandgap and creates a net magnetic moment. Results inferred to the half-metallic behavior of MnB/BN and CoB/BN, and other doped structures become n-type semiconductor with a narrow bandgap. As can be seen, the optical and magnetic properties of Co- and Mn-doped BN monolayer improve their applications in the industry such as designing spintronic and optoelectronic devices.