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首页> 外文期刊>Physical review >First-principles nonequilibrium analysis of STM-induced molecular negative-differential resistance on Si(100)
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First-principles nonequilibrium analysis of STM-induced molecular negative-differential resistance on Si(100)

机译：STM引起的Si（100）分子负微分电阻的第一性原理非平衡分析

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摘要

We report on theoretical investigations of scanning tunneling microscopy (STM)- induced molecular negative-differential resistance (NDR) on heavily p-type doped Si(100). Calculations are performed using the density functional theory (DFT) local density approximation (LDA) within the Keldysh nonequilibrium Green's function (NEGF) formalism. The nonequilibrium Hamiltonian is determined self-consistently for molecules on a Si(100) substrate and below a Pt(100) STM tip. We investigate in detail the nonequilibrium conditions which are likely to produce electronic p-type resonant NDR. The discussion is divided into two parts. First, we discuss STM distance dependence and its relation to p-type resonant NDR. It is shown that under high bias conditions electron tunneling is dominated by tunneling near the top of the vacuum barrier thereby preventing resonant NDR at large STM imaging distances. Second, we discuss the self-consistent bias profile and its effect on p-type NDR. It is shown that molecular charging effects may prevent the highest occupied molecular orbital from passing the silicon electrochemical potential, though bistable effects beyond the self-consistent NEGF-LDA method cannot be ruled out.
机译：我们报告了对重p型掺杂的Si（100）进行扫描隧道显微镜（STM）诱导的分子负微分电阻（NDR）的理论研究。使用Keldysh非平衡格林函数（NEGF）形式主义内的密度泛函理论（DFT）局部密度近似（LDA）进行计算。对于Si（100）衬底上和Pt（100）STM尖端以下的分子，可以自洽确定非平衡哈密顿量。我们详细研究了可能产生电子p型共振NDR的非平衡条件。讨论分为两部分。首先，我们讨论STM距离依赖性及其与p型共振NDR的关系。结果表明，在高偏压条件下，电子隧穿主要由真空势垒顶部附近的隧穿引起，从而防止了在大STM成像距离下的共振NDR。其次，我们讨论了自洽偏差曲线及其对p型NDR的影响。结果表明，尽管不能排除自洽NEGF-LDA方法以外的双稳态效应，但分子带电效应可能会阻止最高占据分子轨道通过硅电化学势。

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