金属(K,Ca,Au)/硼烯复合体的结构稳定性和功函调控机制

Due to the distinctive structures and electronic properties, borophenes become a promising kind of multifunctional material, and they show extensive application prospects in the field of nanogenerators, light-emitting diodes, and other electronic devices. The present project is aimed at constructing single- and double-side-decorated semiconducting borophene structures (Mn/BS) under different coverage using the metals (K,Ca,Au) as decoration atoms. Furthermore, theoretical methods suitable for describing the thermodynamic stabilities of Mn/BS will be established. Then the influence of metal coverage and the change of single-/double-side-decorated structures on the work functions of Mn/BS will be further investigated systematically. The dynamic properties of decoration atoms on BS and electronic structures of Mn/BS will be further investigated in depth. Finally, the following two issues will be solved. (1) Relationship between the decoration structures of Mn/BS and thermodynamic stabilities, and the stabilization mechanisms of Mn/BS. (2) Effect of metal coverage and the change of single-/double-side-decorated structures on the work functions of Mn/BS, and intrinsic physical mechanisms. The results would provide some useful insights into the modulation of the electronic structures and work functions of BS and the corresponding 1D nanotubes, and provide improvement reference information for the device fabrication process.

硼烯的独特结构及电子性质使其成为一类很有潜力的多功能材料，在纳米发电机、发光二极管等电子器件方面具有广阔的应用前景。本项目拟利用金属(K,Ca,Au)作为修饰原子，构建不同覆盖度下金属单侧和双侧修饰的半导体硼烯结构(Mn/BS)；建立适用于描述Mn/BS热力学稳定性的理论方法；系统地研究金属覆盖度及单/双侧修饰结构的变化对Mn/BS功函的影响；深入地研究修饰原子在半导体硼烯上的动力学性质和Mn/BS的电子结构，最终解决以下两个方面的问题：(1)Mn/BS的修饰结构与热力学稳定性的关系，及Mn/BS的稳定化机制。(2)金属覆盖度及单/双侧修饰结构的变化对Mn/BS功函的影响及内在作用机制。相关的理论研究将为调控半导体硼烯及与其对应的一维纳米管材料的电子结构及功函提供重要理论依据，并为后续器件化过程提供重要的参考信息。

硼烯基纳米复合体是一种极具潜力的电极材料，因此硼烯的功函调控对于最大化器件的能量转换效率及性能至关重要。本项目利用理论方法证实利用金属(K,Ca,Na,Li,Cs,F)覆盖度及单/双侧金属修饰结构的变化可将硼烯的功函调低或调高。深入地研究了修饰原子在硼烯上的动力学性质和金属/硼烯复合体的电子结构。一方面阐释了金属/硼烯复合体的修饰结构与热力学稳定性之间的关系及其稳定化机制，另一方面探索了金属覆盖度及单/双侧修饰结构的变化对硼烯功函影响的内在作用机制。相关的理论研究为调控硼烯及与其对应的一维纳米管材料的电子结构及功函提供理论依据，以期上述材料在电子器件的阴极或阳极实现应用。