【摘 要】
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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 impur
【机 构】
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Key Laboratory for Photonic and Electronic Bandgap Materials,Ministry of Education,Harbin Normal Uni
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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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