论文标题
在CO检测和Spintronics中可能应用的锯齿形GAN纳米容器中可调半金属性的第一原理预测
First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics
论文作者
论文摘要
基于系统的第一原理密度功能理论（DFT）模拟，我们预测Zigzag gan纳米骨本（Zgannr）既可以用作高效的CO探测器，也可以用作自旋滤波器。我们的计算同时在无限长的纳米纤维上进行，也对有限的链进行了表明：（a）CO在Zgannrs的边缘强烈结合，并且（b）（b）所得的几种构型表现出半金属的行为。我们考虑了各种边缘passivation位点，发现所有结果结构在热力学上都是稳定的。观察到金属，半金属和半导体配置是CO钝化覆盖范围的函数。我们还使用Landauer形式主义计算了各种结构的电流 - 电压（I-V）特性，并发现由半金属配置组成的设备充当高效的自旋过滤器。还研究了CO浓度的效果，这提出了一种可行的方法，不仅是调整Zgannrs的电子带隙，而且还可以调整其半金属性。因此，我们的模拟为III-V异质结构的可能设备应用提出了新的研究方向。
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both on infinitely long nanoribbons, and also on finite strands, suggest that: (a) CO binds strongly at the edges of ZGaNNRs, and (b) that several of the resultant configurations exhibit half-metallic behavior. We considered various edge-passivation sites and found that all the resultant structures are thermodynamically stable. The metallic, half-metallic, and semiconducting configurations are observed as a function of CO passivation coverage. We also compute the current-voltage (I-V) characteristics of various structures using the Landauer formalism and find that the devices made up of half-metallic configurations act as highly-efficient spin filters. The effect of CO concentration is also investigated which suggests a viable way to not just tune the electronic band gap of ZGaNNRs, but also their half metallicity. Our simulations thus suggest a new direction of research for possible device applications of III-V heterostructures.
