Optical Properties of Transition Metal Doped Porous Boron Nitride Driven by D-Band Electronic Structure：A Dft Study

Abstract

Since the d-band centre theory was proposed, it has been widely used to explain the adsorption and catalytic properties of materials, but the optical properties of materials have been rarely studied. In this paper, the first-principles calculation method was used to analyze the pristine relationship between the electronic structures and optical properties of porous boron nitride (pBN), which were verified with BN and C as control materials. Firstly, the geometry and electronic properties of transition metals doped with pBN are discussed, and it is found that the doping of different metal atoms can reduce the energy gap of pBN. Through the analysis of total density of states and partial density of states, it is shown that the reduction of energy gap is related to the charge transfer and bond formation between metal atoms and N atoms of substrates. In addition, the regulatory effect of pBN substrate on the d-band center of metal atoms is analyzed. Finally, the optical properties of pBN materials doped with metal atoms were studied and the results with the d-band centre theory were interpreted. We observed that pBN doped with metal atoms exhibited higher absorption rate in the visible and infrared regions than that of pristine pBN. Moreover, the absorption coefficient increased as the d-band approached the Fermi level.This established a theoretical foundation for the utilization of pBN in the fields of solar cell and photodetector materials.

Keywords: Optical properties, d-band center theory, Metal atom doped, Porous boron nitride, Density functional theory