河北师范大学学报—

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刊名：河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
主办：河北师范大学
ISSN： 1000-5854
CN： 13-1061/N
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碳硅原子链电子输运性质的理论计算

张淑华¹

柳福提²

1. 宜宾学院化学与化工学院, 四川宜宾 644007;
2. 宜宾学院物理与电子工程学院, 四川宜宾 644007
DOI： 10.13763/j.cnki.jhebnu.nse.2019.02.007

Calculation on the Electronic Transport Properties of Carbon Silicon Chain

ZHANG Shuhua¹, LIU Futi²

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摘要/Abstract

摘要：

以C-Si-C-Si直线原子链与Au（100）-3×3电极耦合所构成的纳米结点为研究对象，用密度泛函理论结合非平衡格林函数的方法，对结点的电子输运进行了理论模拟.计算结果得到：当2电极距离为1.686nm时，纳米结点体系总能量最低，结构最稳定，C-Si平均键长为0.166nm，此时结点的透射系数为0.627，平衡电导为0.627G₀，电子传输通道主要由碳、硅原子的p电子轨道形成的π键所构成；在电压为0~1.0V时，纳米结点稳定结构的电导随着外偏压的增大而减小.

Abstract：

Electronic transport properties of the C-Si-C-Si atomic chain sandwiched between Au(100)-3×3 electrodes is investigated from first principle.In the range of 1.566nm to 2.126nm,as the junctions stretching,we optimize the structure of the geometry of nanoscale junctions in different distances,obtain that when d_z=1.686nm,the total energy is the lowest,the geometry structure is most stable,the average bond length of C-Si is 0.166nm.We calculate the transmission spectra of the nanoscale junctions at the equilibrium position,and obtain the equilibrium conductance is 0.627 G₀.We calculate the projected density of states of atomic chain,conclude that the electronic transmission channel is mainly composed of p orbits electrons of carbon and silicon atoms.We calculate the conductance of the nanoscale junctions at the equilibrium position under different external voltage up to 1.0 V,and obtain the conductance decreases gradually with the external bias increases.

关键词

关键词： 碳硅原子链 ; 电子输运 ; 非平衡格林函数 ; 第一性原理

Key words： carbon silicon atomic chain ; electronic transport ; non-equilibrium green function ; first principle

参考文献 23

[1] EGAMI Y,AIBA S,HIROSE K,et al.Relationship Between the Geometric Structure and Conductance Oscillation in Nanowires[J].J Phys:Condens Matter,2007,19:365201.doi:10.1088/0953-8984/19/36/365201
[2] STRANGE M,THYGESEN K S,JACOBEN K W.Electron Transport in a Pt-CO-Pt Nanocontact:Density Functional Theory Calculations[J].Phys Rev B,2006,73:125424.doi:10.1103/PhysRevB.73.125424
[3] THYGESEN K S,JACOBSEN K W.Four-atom Period in the Conductance of Monatomic Al Wires[J].Phys Rev Lett,2003,91:146801-4.doi:10.1103/PhysRevLett.91.146801
[4] SMIT R H M,UNTIEDT C,YANSON A I,et al.Common Origin for Surface Reconstruction and the Formation of Chains of Metal Atoms[J].Phys Rev Lett,2001,87:266102-4.doi:10.1103/PhysRevLett.87.266102
[5] BAHN S R,JACOBSEN K W.Chain Formation of Metal Atoms[J].Phys Rev Lett,2001,87:266101-4.doi:10.1103/PhysRevLett.87.266101
[6] WAN C C,MOZOS J L,TARASCHI G,et al.Quantum Transport Through Atomic Wires[J].Phys Rev Lett,1997,71:419-421.doi:10.1063/1.119328
[7] SMIT R H M,UNTIEDT C,RUBIO-BOLLINGER G,et al.Observation of a Parity Oscillation in the Conductance of Atomic Wires[J].Phys Rev Lett,2003,91:076805-4.doi:10.1103/PhysRevLett.91.076805
[8] 柳福提,周亚鑫,程晓洪,等.铝原子链电子输运性质的第一性原理计算[J].西南师范大学学报(自然科学版),2013,38(11):27-31.doi:10.13718/j.cnki.Xsxb.2013.11.027 LIU Futi,ZHOU Yaxin,CHENG Xiaohong,et al.On Electronic Transport Properties of Aluminum Atomic Chain from the First Principle[J].Journal of Southwest China Normal University(Natural Science Edition),2013,38(11):27-31.
[9] 文萍,周亚鑫,唐纲,等.碳掺杂硅原子链电子输运性质的计算[J].宜宾学院学报,2013,13(12):42-45.WEN Ping,ZHOU Yaxin,TANG Gang,et al.The Calculation on the Electronic Transport Properties of Si Chain Doped C Atom from First Principles[J].Journal of Yibin University,2013,13(12):42-45.
[10] YU J X,CHENG Y,SANVITO S,et al.Quantum Transport of Au-S-S-Au Nanoscale Junctions[J].Appl Phys Lett,2012,100:103110.doi:10.1063/1.3665614
[11] 柳福提,程艳,羊富彬,等.Au-Si-Au结点电子输运性质的第一性原理计算[J].物理学报,2013,62(10):107401.LIU Futi,CHENG Yan,YANG Fubin,et al.First-principles Calculations of the Electronic Transport in Au-Si-Au Junctions[J].Acta Phys Sin,2013,62(10):107401.doi:10.7498/Aps.62.107401.
[12] LIU F T,CHENG Y,YANG F B,et al.Electron Transport Through Silicon Atomic Chain[J].Chin Phys Lett,2013,30:067302.doi:10.1088/0256-307X/30/6/067302
[13] SENGER R T,TONGAY S,DURGUN E,et al.Atomic Chains of Group-IV Elements and Ⅲ-V and Ⅱ-VI Binary Compounds Studied by a First-principles Pseudopotential Method[J].Phys Rev B,2005,72:075419.doi:10.1103/PhysRevB.72.075419.
[14] LEE Y J,BRANDBYGE M,PUSKA M J,et al.Electron Transport Through Monovalent Atomic Wires[J].Phys Rev B,2004,69:125409-5.doi:10.1103/PhysRevB.69.125409
[15] 陈小春,杨君,周艳红,等.碳硅链和氮铝链的电子输运特性的第一性原理研究[J].物理学报,2009,58(5):3064-3070. CHEN Xiaochun,YANG Jun,ZHOU Yanhong,et al.First-principles Calculation of the Transport Properties of Silicon-carbon(Si-C) and Alumium-Nitrogen(Al-N)Nanowires[J].Acta Phys Sin,2009,58(5):3064-3070.doi:10.7498/Aps.58.3064
[16] 周亚鑫,唐纲,文萍,等.Al原子链电导的第一性原理计算[J].宜宾学院学报,2013,13(6):52-54.ZHOU Yaxin,TANG Gang,WEN Ping,et al.First Principal Calculations on the Conductance of Al Atomic Chain[J].Journal of Yibin University,2013,13(6):52-54.
[17] 张淑华,程晓洪,柳福提."金属-Si原子链-金属"纳米结点的电子输运性质计算[J].宁夏大学学报(自然科学版),2014,35(2):152-156.ZHANG Shuhua,CHENG Xiaohong,LIU Futi.Calculation on the Electron Transport Properties of Metal-silicon Atomic Chain-metal's Nanoscale Junctions[J].Journal of Ningxia University(Natural Science Edition),2014,35(2):152-156.
[18] KOHN W,SHAM L J.Self-consistent Equations Including Exchange and Correlation Effects[J].Phys Rev B,1965,140:1133-1138.doi:10.1103/PhysRevB.140.A1133
[19] TAYLOR J,GUO H,WANG J.Ab Initio Modeling of Quantum Transport Properties of Molecular Electronic Devices[J].Phys Rev B,2001,63:245407.doi:10.1103/PhysRevB.63.245407
[20] BRANDBYGE M,MOZOS J L,ORDEJON P,et al.Density-functional Method for Nonequilibrium Electron Transport[J].Phys Rev B,2002,65:165401.doi:10.1103/PhysRevB.65.165401
[21] DATTA S.Electronic Transport in Mesoscopic Systems[M].Cambridge:Cambridge University Press,1995.
[22] PERDEW J P.Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas[J].Phys Rev B,1986,33:8822-8824.doi:10.1103/PhysRevB.33.8822
[23] TROULLIER N,MARTINS J L.Efficient Pseudopotentials for Plane-wave Calculations[J].Phys Rev B,1991,43:1993-2006.doi:10.1103/PhysRevB.43.1993