实验合成过渡金属硫化物薄膜过程中发现缺陷不可避免且广泛存在，如何利用缺陷有效调控其电学、磁学及催化性能进而实现在微电子器件及催化领域的应用，是大规模制备薄膜材料时必须考虑的重要问题之一。目前已有大量研究表明过渡金属硫化物材料的基面内及边界缺陷位点化学活性较高，可应用于电化学催化中的析氢反应。本项目中拟运用第一性原理的方法，从扫描透射电子显微镜中观测到的MoSe2纳米线的新型稳定缺陷边界出发，研究多种组合方式纳米带的结构及物化性质。通过对比分析不同重组方式纳米带的电学、磁学性能，阐明衬底与纳米带耦合机制及新型MoSe2缺陷边界的优势。在此基础上，探究纳米带边缘的活性位点及对催化效率影响。最后，根据MoSe2纳米带的研究结果，拓展到其他更普适性过渡金属硫化物材料。通过本项目的研究，筛选出电学、磁学及催化性质优异的纳米带构型，为过渡金属二硫化物的缺陷应用提供理论支持。

It is found that defects are inevitable and widespread in the process of experimental synthesis of transition metal sulfide thin films. How to use the defects to effectively adjust their electrical, magnetic and catalytic properties to achieve applications in the field of microelectronic devices and catalysis is necessary for the large-scale preparation of thin film materials One of the important issues to consider. A large number of studies have shown that the transition metal sulfide materials have high chemical activity in the base surface and boundary defect sites, which can be applied to the hydrogen evolution reaction in electrochemical catalysis. In this project, we plan to use the first-principles method to study the structure and physicochemical properties of nanoribbons in various combinations starting from the new stable defect boundary of MoSe2 nanowires observed in scanning transmission electron microscopy. By comparing and analyzing the electrical and magnetic properties of the nanobelts with different reorganization methods, the advantages of the coupling mechanism between the substrate and the nanoribbons and the new MoSe2 defect boundary are clarified. On this basis, explore the active sites at the edge of the nanoribbons and their effects on the catalytic efficiency. Finally, according to the research results of MoSe2 nanoribbons, it is extended to other more universal transition metal sulfide materials. Through the research of this project, the nanoribbon configuration with excellent electrical, magnetic and catalytic properties was selected to provide theoretical support for the defect application of transition metal disulfides.