Ⅲ-Ⅳ-Ⅴ族原子掺杂对五元环石墨烯电学性能的影响（英文）
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摘要
本文基于第一性原理计算研究了一种以五元环作为基本结构单元所构成的碳同素异性体--五元环石墨烯.五元环石墨烯具有准直接带隙的特征.本文讨论了三四五族中的原子替换掺杂五元环石墨烯后对其结构和禁带宽度的影响,其中,硼原子和氮原子掺杂后五元环石墨烯呈现金属特性;硅原子掺杂后的五元环石墨烯结构将在纳米电子器件领域有应用的前景.
A study on doping of a new carbon allotrope,penta-graphene(PG),which is an indirect band gap semiconductor composed entirely of carbon pentagons,was performed by using first-principle calculations based on extended Huckel theory. The interaction of group Ⅲ-Ⅳ-Ⅴelements with PG was explored and the effect of atomic structure and electronic properties were exhibited. The substitution of boron or nitrogen elements might produce free electrons which makes semiconductor become conductor. Additionally,the doping by silicon atoms would be useful for nanoelectronic applications.
A study on doping of a new carbon allotrope,penta-graphene(PG),which is an indirect band gap semiconductor composed entirely of carbon pentagons,was performed by using first-principle calculations based on extended Huckel theory. The interaction of group Ⅲ-Ⅳ-Ⅴelements with PG was explored and the effect of atomic structure and electronic properties were exhibited. The substitution of boron or nitrogen elements might produce free electrons which makes semiconductor become conductor. Additionally,the doping by silicon atoms would be useful for nanoelectronic applications.
引文
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[2]Zhang Y Y,Pei Q X,Cheng Y,et al.Thermal conductivity of penta-graphene:The role of chemical functionalization[J].Comput.Mater.Sci.,2017,137:195.
[3]Iijima S,Ichihashi T.Single-shell carbon nanotubes of 1-nm diameter[J].Nature,1993,363:603.
[4]Novoselov K S,Geim A K,Morozov S V,et al.Electric field effect in atomically thin carbon films[J].Science,2004,306:666.
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[6]Tan Y Z,Xie S Y,Huang R B,et al.The stabilization of fused-pentagon fullerene molecules[J].Nat.Chem.,2009,1:450.
[7]Zhang S,Zhou J,Wang Q,et al.Penta-graphene:A new carbon allotrope[J].Proc.Natl.Acad.Sci.,2015,112:2372.
[8]Ressouche E,Simonet V,Canals B,et al.Magnetic frustration in an iron-based Cairo Pentagonal lattice[J].Phys.Rev.Lett.,2009,103:267204.
[9]Shahrokhi M.Tuning the band gap and optical spectra of monolayer penta-graphene under in-plane biaxial strains[J].Optik-International Journal for Light and Electron Optics,2007,DOI:10.1016/j.ijleo.2017.02.033.
[10]Huang H Z,He Y Q,Li W Y,et al.Photo electric conversion properties of graphene oxide film prepared by electrochemical deposition[J].Chin.J.Lumin.,2014,35:142.
[11]Onat B,Hallioglu L,Ipek S,et al.2017 Tuning electronic properties of monolayer hexagonal boron phosphide with groupⅢ-Ⅳ-Ⅴdopants[J].J.Phys.Chem.,2017,121:4583.
[12]Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple[J].Phys.Rev.Lett.,1996,77:3865.
[13]Wang Q,Sun Y X,Cui S Y,et al.Research on theinteractions of pure and different atoms doped graphene with Ca H2molecule by density functional theory[J].J.At.Mol.Phys.(原子与分子物理学报),2016,34:811.
[14]Schwierz F,Pezoldt J,Granzner R.Two-dimensional materials and their prospects in transistor electronics[J].Nanoscale,2015,7:8261.
[15]Gao W,Tkatchenko A.Electronicstructure and Van der Waals interactions in the stability and mobility of point defects in semiconductors[J].Phys.Rev.Lett.,2013,111:045501.
[16]Grimme S.Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J].J.Comput.Chem.,2006,27:1787.
[17]Bianco E,Butler S,Jiang S,et al.Stability and exfoliation of germanane:A germanium graphane analogue[J].ACS Nano,2013,7:4414.
[18]Cai Y,Zhang G,Zhang Y W.Layer-dependent band alignment and work function of few-layer phosphorene[J].Sci.Rep.,2014,4:6677.
[19]Li F,Tu K,Zhang H,et al.Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain:A computational investigation[J].Phys.Chem.Phys.,2015,17:24151.
[20]Yagmurcukardes M,Sahin H,Kang J,et al.Pentagonal monolayer crystals of carbon,boron nitride and silver azide[J].J.Appl.Phys.,2015,118:10433.