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Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions

机译:GaN Au-Au结纳米尺度量子输运的从头算计算

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摘要

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method. The Au-GaN-Au junction breaking process is simulated. We calculate the corresponding cohesion energy and obtain the equilibrium conductance and the projected density of states of junctions. We also calculate the pulling force of the four configurations, and the spatial electron density difference after the junction is broken. In addition, the current of junctions is computed under small bias. It is found that all junctions have large conductance showing a non-linear I-V relationship.
机译:我们通过执行密度泛函理论和非平衡格林函数方法研究夹在金电极之间的GaN对的接触几何形状和电子传输性能。模拟了Au-GaN-Au结断开过程。我们计算出相应的内聚能,并获得平衡电导和连接状态的预计密度。我们还计算了四种构型的拉力,以及结断开后的空间电子密度差。另外,结电流是在小偏置下计算的。发现所有结具有大的电导,表现出非线性的I-V关系。

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