陈楚,张军

• 1:新疆大学物理科学与技术学院

摘要(Abstract)：

利用基于广义梯度近似的密度泛函理论,本文研究了二维氧化硅烯的几何结构和电子特性.结果显示,随着氧含量的增加,氧原子更加倾向于以-(Si2O2)x-键的形式排列在硅烯表面.每一个-(Si2O2)x-键都会使临近氧原子的六个硅原子处在同一表面,并且四个Si-O键构成一个与之相垂直的平面.当所有的硅原子都转化成sp3杂化后,氧化硅烯会形成最稳定的全氧化结构并具有0.46 eV的带宽.部分氧化的硅烯结构具有从0.30 eV到0.38 eV的较小带宽,这些较小的带宽非常吻合较早时的关于氧化硅纳米带的带宽的实验数值(0.35 eV),并且说明离子化的Si-O键和共价性的Si-Si键共存导致了较小带宽的出现.

关键词(KeyWords)： 原子氧;带宽;氧化硅烯

Abstract:

Keywords:

基金项目(Foundation): partly supported by the National Natural Science Foundation of China(11265015 and 11174171)

作者(Author): 陈楚,张军

参考文献(References)：

• [1]Kara A,Enriquez H,Seitsonen A P,et al.A review on silicene—new candidate for electronics[J].Surf Sci Rep,2012,67:1-18.
• [2]Vogt P,Padova P D,Quaresima C,et al.Silicene:compelling experimental evidence for graphenelike two-dimensional silicon[J].Phys Rev Lett,2012,108:155501.
• [3]Feng B,Ding Z,Meng S,et al.Evidence of silicene in honeycomb structures of silicon on Ag(111)[J].Nano Lett,2012,12:3507-3510.
• [4]Lin C-L,Arafune R,Kawahara K,et al.Structure of silicene grown on Ag(111)[J].Appl Phys Exp,2012,5:045802.
• [5]Fleurence A,Friedlein R,Ozaki T,et al.Experimental evidence for epitaxial silicene on diboride thin films[J].Phys Rev Lett,2012,108:245501.
• [6]Ding Y and Ni J.Electronic structures of silicon nanoribbons[J].Appl Phys Lett,2009,95:083115.
• [7]Yang X and Ni J.Electronic properties of single-walled silicon nanotubes compared to carbon nanotubes[J].Phys Rev B,2005,72:195426.
• [8]Liu C-C,Feng W and Yao Y.Quantum spin hall effect in silicene and two-dimensional germanium[J].Phys Rev Lett,2011,107:076802.
• [9]Ni Z,Liu Q,Tang K,et al.Tunable bandgap in silicene and germanene[J].Nano Lett,2012,12:113-118.
• [10]Zhang C-W,Yan S-S.First-principles study of ferromagnetism in two-dimensional silicene with hydrogenation[J].J Phys Chem C,2012,116:4163-4166.
• [11]Ding Y,Wang Y.Electronic structures of silicene fluoride and hydride[J].Appl Phys Lett,2010,100:083102.
• [12]Osborn T H,Farajian A A,Pupysheva O V,et al.Ab initio simulations of silicene hydrogenation[J].Chem Phys Lett,2011,511:101-105.
• [13]Osborn T H,Farajian A A.Stability of lithiated silicene from first principles[J].J Phys Chem C,2012,116:22916-22920.
• [14]Mattson E C,Pu H,Cui S,et al.Evidence of nanocrystalline semiconducting graphene monoxide during thermal reduction of graphene oxide in vacuum[J].ACS nano,2011,5:9710-9717.
• [15]Jamgotchian H,Colignon Y,Hamzaoui N,et al.Growth of silicene layers on Ag(111):unexpected effect of the substrate temperature[J].J Phys:Condens Matter,2012,24:172001.
• [16]Padova P D,Perfetti P,Olivieri B,et al.1D graphene-like silicon systems:silicene nano-ribbons[J].J Phys:Condens Matter,2012,24:223001.
• [17]Pulci O,Gori P,Marsili M,et al.Strong excitons in novel two-dimensional crystals:silicane and germanane[J].EPL,2012,98:37004.
• [18]Padova P D,Leandri C,Vizzini S,et al.Burning match oxidation process of silicon nanowires screened at the atomic scale[J].Nano Lett,2008,8:2299-2304.
• [19]Jose D and Datta A.Understanding of the buckling distortions in silicone[J].J Phys Chem C,2012,116:24639-24648.