Bandgap modulation and hydrogen storage with Cr-doped BN sheets

Abstract

The theoretical calculations indicate that the metal-doped boron nitride (BN) sheets are potential materials to store the hydrogen and tune the bandgap. It is all known that the BN sheet is a nonmagnetic wide-bandgap semiconductor. Using density function theory (DFT), the lattice parameters of Cr-doped BN sheets are optimized, which are still kept on two-dimensional (2D) planar geometry, and the bandgap and [Formula: see text] storage are studied. The simulation results show that the [Formula: see text] molecule can be easily absorbed by Cr-doped N in BN sheet. As the adsorption energy was greatly decreasing with the increasing number of Cr-doped N, B had an affinity for adsorption of [Formula: see text]. With the increase of Cr doping, the bandgap of Cr-doped BN sheet is decreasing. The bandgap decreases from 4.705 eV to 0.08 eV. So Cr-doped BN sheet is a promising material in storing [Formula: see text] and tuning the bandgap.