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Semiempirical model for nanoscale device simulations

机译:纳米器件仿真的半经验模型

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We present a semiempirical model for calculating electron transport in atomic-scale devices. The model is an extension of the extended Hueckel method with a self-consistent Hartree potential that models the effect of an external bias and corresponding charge rearrangements in the device. It is also possible to include the effect of external gate potentials and continuum dielectric regions in the device. The model is used to study the electron transport through an organic molecule between gold surfaces, and it is demonstrated that the results are in closer agreement with experiments than ab initio approaches provide. In another example, we study the transition from tunneling to thermionic emission in a transistor structure based on graphene nanoribbons.
机译:我们提出了一种用于计算原子级器件中电子传输的半经验模型。该模型是扩展的Hueckel方法的扩展,具有自洽的Hartree电势,该电势模拟了器件中外部偏置和相应电荷重排的影响。还可能在器件中包括外部栅极电势和连续介电区的影响。该模型用于研究电子在金表面之间通过有机分子的传输,并且证明了该结果与实验相比具有从头算的方法所提供的更紧密的一致性。在另一个示例中,我们研究了基于石墨烯纳米带的晶体管结构中从隧穿到热电子发射的转变。

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