论文标题
扶手椅C $ _3 $ n纳米式纳米骨与带有和没有边缘H-Passivation的扶手椅之间的界面高度矫正性能高
High rectifying performance of heterojunctions with interface between armchair C$_3$N nanoribbons with and without edge H-passivation
论文作者
论文摘要
具有C $ _3 $ n化学计量的二维聚苯胺是一种新制造的分层材料，预计具有引人入胜的电子，热，机械和化学性质。但是，由于其独特的量子限制和边缘效应，其对应物纳米骨/结构的性质尚未得到充分揭示。在这里，使用基于密度函数理论和非quilibrium green功能技术的第一原理计算，我们首先对扶手椅C $ _3 $ n nanoribbons（AC $ _3 $ nnrs）的电子带结构进行研究，没有H-Passivation。计算的结果表明，原始的AC $ _3 $ NNR是金属，而H-Passivived的AC是直接或间接带隙半导体，具体取决于详细的边缘原子配置。然后，我们提出了一个侧面平面同质连接点，其原始和H-Passived AC $ _3 $ nnrs之间的接口形成了类似Schottky的屏障。有趣的是，我们的进一步运输计算表明，基于AC $ _3 $ NNRS的异质结具有良好的整流行为。在规范中，平均纠正率（RR）可以从0.2到0.4 V达到$ 10^3 $。特别是，延长异质结构中半导体部分的长度会导致电流通过连接的电流减小，但显然可以扩大RR。平均RR的偏差为$ 10^4 $的订单从0.25升至0.40 V，最高最高为$ 10^5 $，在0.35 V. $ 10^5 $中。这项工作的发现可能可用于设计基于AC $ _3 $ nnrs的功能性Nanodevices。
Two-dimensional polyaniline with C$_3$N stoichiometry, is a newly fabricated layered material that has been expected to possess fascinating electronic, thermal, mechanical and chemical properties. The nature of its counterpart nano-ribbons/structures offering even more tunability in property because of the unique quantum confinement and edge effect, however, has not been revealed sufficiently. Here, using the first-principles calculation based on density functional theory and nonequilibrium Green's function technique, we first perform a study on the electron band structure of armchair C$_3$N nanoribbons (AC$_3$NNRs) without and with H-passivation. The calculated results show that the pristine AC$_3$NNRs are metal, while the H-passivated ones are either direct or indirect band gap semiconductors depending on the detailed edge atomic configurations. Then we propose a lateral planar homogenous junction with an interface between the pristine and H-passivated AC$_3$NNRs, in which forms a Schottky-like barrier. Interestingly, our further transport calculation demonstrates that this AC$_3$NNRs-based heterojunction exhibits a good rectification behavior. In specification, the average rectification ratio (RR) can reach up to $10^3$ in the bias regime from 0.2 to 0.4 V. Particularly, extending the length of semiconductor part in the heterojunction leads to the decrease of the current through the junction, but the RR can be enlarged obviously. The average RR increases to the order of $10^4$ in the bias from 0.25 to 0.40 V, with the boosted maximum up to $10^5$ at 0.35 V. The findings of this work may be serviceable for the design of functional nanodevices based on AC$_3$NNRs in the future.
