期刊信息
- 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
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
单、双硅原子链电子输运性质的理论模拟
- 宜宾学院 物理与电子工程学院, 四川 宜宾 644007
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DOI：10.13763/j.cnki.jhebnu.nse.2016.06.005
The Theoretical Simulation of Electronic Transport Properties of Single and Double Silicon Atoms Chain
摘要/Abstract
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2.659G0，3.020G0，3.436G0（G0=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.
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.
关键词
参考文献 22
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