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。

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.