Au-Si-Au结点电子输运性质的第一性原理计算*
Au-Si-Au결점전자수운성질적제일성원리계산*
First-principles calculations of the electronic transport in Au-Si-Au junctions?
  • 万方数据
    物理学报 물이학보

    2013年 10期 380-385 ,共6页

    柳福提%程艳%羊富彬%程晓洪%陈向荣?

    류복제%정염%양부빈%정효홍%진향영?

    硅原子%电子输运%密度泛函理论%非平衡格林函数 硅原子%電子輸運%密度汎函理論%非平衡格林函數
    규원자%전자수운%밀도범함이론%비평형격림함수
    silicon atom%electronic transport%density functional theory%non-equilibrium Green’s function
    采用密度泛函理论和非平衡格林函数相结合的方法对 Au(100)-Si-Au(100)系统左侧对顶位、右侧对空位的纳米结点的电子输运性质进行了理论模拟计算,结果得到纳米结点的电导随电极距离(dz)增大而减小.在dz=9.72?A时,结点的结合能最低,结构最稳定,此时电导为1.227G0(G0=2e2/h),其电子输运通道主要是Si原子的px, py和pz轨道电子形成的最高占居轨道共振峰;在外偏压下,电流-电压曲线表现出线性特征;随着外加正负电压的增大,电导略有减小,且表现出不对称性的变化.
    채용밀도범함이론화비평형격림함수상결합적방법대 Au(100)-Si-Au(100)계통좌측대정위、우측대공위적납미결점적전자수운성질진행료이론모의계산,결과득도납미결점적전도수전겁거리(dz)증대이감소.재dz=9.72?A시,결점적결합능최저,결구최은정,차시전도위1.227G0(G0=2e2/h),기전자수운통도주요시Si원자적px, py화pz궤도전자형성적최고점거궤도공진봉;재외편압하,전류-전압곡선표현출선성특정;수착외가정부전압적증대,전도략유감소,차표현출불대칭성적변화.
    @@@@The transport property of silicon sandwiched between Au (100) and Au (100) is investigated with a combination of density functional theory and non-equilibrium Green’s function method. It is found that the conductance decreases with distance increasing. When dz=9.72 ?A, the structure of junctions is the most stable and the conductance is 1.227G0 (G0=2e2/h) , which is contributed by the px, py and pz electron orbits of silicon atom. The I-V curve of junctions shows linear characteristics under the external bias vottage. With the increase of an external positive and negative voltage, the conductance decreases slightly, and presents the asymmetry change.
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