The Electronic and Magnetic Properties of Chemically Decorated Boron Nitride Sheet

Abstract

The electronic and magnetic properties of the boron nitride (BN) sheets with different chemical decoration are investigated using the first-principles plane-wave calculations within density functional theory (DFT). It is demonstrated that bare BN sheets are nonmagnetic semiconductors with wide band gaps, and a metallic–semiconducting–half-metallic transition with a nonmagnetic– magnetic transfer can be realized through chemical decoration. Specifically, BN sheets modified by H with zigzag configuration still behave as semiconductors, while with armchair configuration are metallic. Nevertheless, decorating BN sheets by F or OH with zigzag configuration reveal half-metallic properties, then with armchair configuration present spin-polarized semiconducting characteristics. The results may be of importance in designing BN-based electronic devices for nanoelectronic applications.