在线阅读 --自然科学版 2016年6期《单、双硅原子链电子输运性质的理论模拟》
单、双硅原子链电子输运性质的理论模拟--[在线阅读]
柳福提, 王帆, 王家秋, 陈朋, 程晓洪
宜宾学院 物理与电子工程学院, 四川 宜宾 644007
起止页码: 485--489页
DOI: 10.13763/j.cnki.jhebnu.nse.2016.06.005
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2.659G0,3.020G0,3.436G0G0=2e2/ħ).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.

The Theoretical Simulation of Electronic Transport Properties of Single and Double Silicon Atoms Chain
LIU Futi, WANG Fan, WANG Jiaqiu, CHEN Peng, CHENG Xiaohong
School of Physics and Electronic Engineering, Yibin University, Sichuan Yibin 644007, China
Abstract:
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 2.659G0(G0=2e2/ħ),3.020G0,3.436G0 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 -1.2~1.2 V,with increase of voltage conductance of the silicon atomic chain is hardly unchanged.The I-V curves of the nanojunctions show linear characteristics.

收稿日期: 2016-1-6
基金项目: 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)

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