单、双硅原子链电子输运性质的理论模拟  

The Theoretical Simulation of Electronic Transport Properties of Single and Double Silicon Atoms Chain

作　　者：柳福提[1] 王帆[1] 王家秋 陈朋[1] 程晓洪[1] 

机构地区：[1]宜宾学院物理与电子工程学院,四川宜宾644007

出　　处：《河北师范大学学报（自然科学版）》2016年第6期485-489,共5页Journal of Hebei Normal University：Natural Science

基　　金：教育部地方高校大学生创新创业训练项目(201410641012);四川省高等学校重点实验室基金(JSWL2015KF02);宜宾学院科研基金(2015QD14)

摘　　要：运用密度泛函理论与非平衡格林函数相结合的方法对硅原子链与Au(100)电极耦合构成纳米结点的电子输运性质进行了理论模拟计算.结点构型主要考虑了原子单链、原子双链(优化、未优化)分别与电极耦合的3种情形,计算结果得到3个纳米结点的平衡电导,分别为2.659 G_0,3.020 G_0,3.436 G_0(G_0=2e^2/h).电子传输通道主要由Si原子的p电子轨道电子构成,双原子链的电导明显优于单原子链;在-1.2~1.2V,随着外偏压的增大,原子链的电导几乎不变,其I-V曲线都表现出线性特征.Electron transport properties of silicon atomic chain,which was sandwiched between Au（100）electrodes,is investigated with combination of density functional theory and non-equilibrium Greens function method.The configuration of nanojunction including single silicon atomic chain,double silicon atomic chain（optimization）and double silicon atomic chain（un-optimization）.The calculation result shows that：the equilibrium conductance of three nanojunction is 2.659 G_0（G_0=2e^2/h）,3.020 G0,3.436 G0 respectively.Electron transport channels are mainly composed of p electron orbital electrons of Si atoms.The equilibrium conductance of double silicon atomic chain is greater than that of the single silicon atomic chain.In the voltage of-1.2^1.2V,with increase of voltage conductance of the silicon atomic chain is hardly unchanged.The I-Vcurves of the nanojunctions show linear characteristics.

关 键 词：密度泛函理论 非平衡格林函数 Si原子链 电子输运 

分 类 号：O469[理学—凝聚态物理]