基于氮系二维材料的纳米电子器件的量子输运性质研究

Electronics and spintronics are developing frontier disciplines, which have important application prospect in the fields of nanoscience. Nitrogen group two-dimensional material represented by phosphorene is a new type of two-dimensional semiconductor materials, and their biggest advantage is the eigen energy gap. In this project, we attempt to calculate the structures and electronic properties of this type of materials and their nanoribbons with the first principles method, and construct one-dimensional single-layer and double-layer nitrogen group composite nanoribbon structures with excellent new properties combined with the methods of edge passivation and atom doping. Then, using the density functional theory combined with non-equilibrium Green function method, we will study the spin-dependent quantum transport properties, analyze the mechanism of quantum transport, and explore the new applications in the field of quantum transport. We will design multifunctional electronic and spintronic devices based on the nitrogen group two-dimensional materials. This research will provide theoretical guidance for preparing novel electronic devices in experiment and promote the nitrogen group two-dimensional materials’ practical application in multiple areas.

电子学和自旋电子学是正在发展中的前沿学科，在纳米科学等领域有着重要的应用前景。以黑磷烯为代表的氮系二维材料是一类新型半导体材料，其最大的优点在于具有本征能隙。本项目将采用第一性原理方法，研究这类材料及其纳米带的结构与电子性质，以氮系二维材料为母体，合理结合边缘钝化和原子掺杂等手段，构建具有优异新性质的一维单层和双层的氮系复合纳米结构。同时，采用密度泛函理论结合非平衡态格林函数方法，研究其自旋相关的量子输运性质，分析量子输运机理，探索这类材料在量子输运方面的新应用，设计基于氮系二维材料的多功能电子学和自旋电子学器件，为实验上基于新材料的器件设计提供理论指导，从而促进氮系二维材料在多个领域的实际应用。

本项目研究基于氮系二维材料的纳米电子器件的量子输运性质，以拓宽氮系材料在自旋电子学领域的应用。在本项目的资助下，我们利用第一性原理及非平衡态格林函数与密度泛函理论相结合的方法，通过改变Si原子替代性掺杂的浓度和位置，实现了对黑磷烯纳米带导电性的调控和更低偏压下的负微分电阻效应；同时，分别设计了基于单分子磁体Mn(dmit)2和石墨烯/黑磷烯电极的自旋电子学器件,并研究了量子输运性质；通过比较黑磷烯电极和石墨烯电极、传统金电极的同类器件，我们发现以黑磷烯作电极的这种器件具有更优异的性质；研究了铁基（FeII）单核分子Fe[(H2Bpz2)2bipy]的高自旋态和低自旋态下的热自旋输运性质。通过该项目的研究，为实现基于新型纳米材料，尤其是氮系材料的自旋电子学器件的实际应用提供了有力的理论支持。