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~4.70 eV to 1.24(for SiB)and 0.84 eV(for SiN),respectively.In addition,Si-doped one exhibits higher activity than pristine one,endowing them wider application potential.
h-BN sheet Silicon-doped Physical properties Reactivity DFT
Yue-jie Liu Bo Gao Duo Xu Hong-mei Wang Jing-xiang Zhao
Key Laboratory for Photonic and Electronic Bandgap Materials,Ministry of Education,Harbin Normal University,Harbin,150025,China
国内会议
大连
英文
338-343
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）