Theoretical study on Si-doped hexagonal boron nitride (h-BN) sheet: Electronic,magnetic properties,and reactivity |
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Authors: | Yue-jie Liu Bo Gao Duo XuHong-mei Wang Jing-xiang Zhao |
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Institution: | Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin, 150025, China |
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Abstract: | 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. |
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Keywords: | h-BN sheet Silicon-doped Physical properties Reactivity DFT |
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