3d过渡金属元素掺杂Al12N12纳米线几何结构和电子性能的第一性原理研究

基于密度泛函理论的第一性原理计算方法，系统地研究了不同3d过渡金属元素(Sc、Ti、V、Cr、Mn、Fe、Co和Ni)掺杂Al₁₂N₁₂纳米线的几何结构、稳定性和电子结构.结果表明：所有掺杂体系均是热力学稳定的；掺杂Ni时体系保留了原有的非磁性间接带隙半导体特性；当掺杂其它原子(Sc、Ti、V、Cr、Mn、Fe、Co)时体系仍然保持为半导体，但带隙明显减小.掺杂过渡金属原子对于Al₁₂N₁₂纳米线的电子结构具有明显的调控作用，在能带调控和光电方面有潜在的应用前景.

A first-principles study on geometrical structures and electronic properties of Al12N12 nanowires doped with 3d transition metal elements

By the first-principles calculation method based on density functional theory, the geometrical structure, stability and electronic structure of Al12N12 nanowires doped with different 3d transition metal elements (Sc, Ti, V, Cr, Mn, Fe, Co and Ni) are systematically studied. The results show that all doping systems are thermodynamically stable. The Ni-doping system retains the original non-magnetic indirect band gap semiconductor properties. When doped with other atoms (Sc, Ti, V, Cr, Mn, Fe, Co), the system remains a semiconductor, but the band gap decreases obviously. The transition metal atoms have an obvious regulation effect on the electronic structure of Al12N12 nanowires, which has a potential application prospect in energy band regulation and optoelectronics.