Abstract Using density functional theory in combination with nonequilibrium Green’s functional formalism we study the effect of the insulating layer on the current rectification properties of CNT-HfO 2 -Au junction, which has a great potential for optical rectenna applications. We found that the asymmetricity (i.e., the rectification ratio) and nonlinearity averaged over the bias voltages increase linearly with the layer thickness d , whereas the differential resistance increases exponentially with increasing d . The obtained results are explained using the analysis of density of states, transmission spectra, electrostatic potential profile and molecular projected self-consistent Hamiltonian states. These findings can be useful for creating CNT-based diodes with desired performance metrics for different optoelectronic applications.

中文翻译：

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绝缘体厚度对通过用于光学整流天线应用的 CNT-HfO2-Au 结的电子传输的影响

摘要 利用密度泛函理论结合非平衡格林泛函形式，我们研究了绝缘层对CNT-HfO 2 -Au 结电流整流特性的影响，该结在光学整流天线应用中具有巨大的潜力。我们发现非对称性（即整流比）和非线性在偏置电压上平均随层厚度 d 线性增加，而差分电阻随 d 的增加呈指数增加。使用状态密度、透射光谱、静电势分布和分子投影自洽哈密顿状态的分析来解释所获得的结果。这些发现可用于创建具有不同光电应用所需性能指标的基于 CNT 的二极管。