Enhanced mechanical, electronic, magnetic, and optical properties of penta-BCN by Ni-doping

We performed first-principles density functional theory (DFT) calculations on Ni-doped penta-BCN (p-BCN) with different feasible doping configurations, and compared the results with the pristine counterpart. All the variants of the doped structures are structurally and mechanically stable, with the B-site being the most favorable doping site. The lattice constants, bond lengths, and thickness of the doped monolayers are increased relatively from that of p-BCN, tailoring the Young’s modulus, Poisson’s ratio, and mechanical anisotropy. While the band gap is reduced for each of the doped configurations, an induced magnetism is only observed in the B- and N- sites, with a total magnetic moment of 1 μB. The optically suitable lower band gap enhances the static dielectric constant, and refractive index, and allows for high optical absorption in the infrared, visible, and ultraviolet regions, with small energy loss and reflectance possessing strong optical anisotropy. These premium upgrades in p-BCN by Ni-doping establish the structures as excellent candidates for nanomechanical, spintronics, and optoelectronic devices. [Display omitted] •The physical and chemical properties of p-BCN are enhanced by Ni-doping.•Induced magnetism is detected in the B- and N-site of p-BCN.•Ni-doping changes the elastic isotropy making the structures relatively softer.•Ni-doping enhances the optical responses with a strong optical anisotropy.