Theoretical study on Si-doped hexagonal boron nitride (h-BN) sheet: Electronic, magnetic properties, and reactivity

The properties and reactivity of Si-doped hexagonal boron nitride (h-BN) sheets were studied using density functional theory (DFT) methods. We find that Si impurity is more likely to substitute the boron site (SIB) due to the low formation energy. Si-doping severely deforms h-BN sheet, resulting in the local curvature changes of h-BN sheet. Moreover, Si-doping introduces two spin localized states within the band gap of h-BN sheet, thus rendering the two doped systems exhibit acceptor properties. The band gap of h-BN sheet is reduced from similar to 4.70 eV to 1.24 (for Si-B) and 0.84 eV (for Si-N), respectively. In addition, Si-doped one exhibits higher activity than pristine one, endowing them wider application potential. (C) 2014 Elsevier B.V. All rights reserved.