3d过渡金属元素掺杂Al_(12)N_(12)纳米线几何结构和电子性能的第一性原理研究  

First-principles study on geometrical structures and electronic properties of Al_(12)N_(12)nanowires doped with 3 d transition metal elements

作　　者：王翠军 王志腾 陈轩 陆树伟[1] 段海明[1] WANG Cui-Jun;WANG Zhi-Teng;CHEN Xuan;LU Shu-Wei;DUAN Hai-Ming(College of Physics Science and Technology,Xinjiang University,Urumqi 830046,China)

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2023年第5期87-93,共7页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金(2019D01C038);国家自然科学基金(11664038)。

摘　　要：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Al_(12)N_(12)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Al_(12)N_(12)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.By using the first-principles calculation method based on density functional theory,the geometrical structures,stabilities and electronic structures of Al_(12)N_(12) 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 Al_(12)N_(12) nanowires,which has a potential application prospect in energy band regulation and optoelectronics.

关 键 词：Al_(12)N_(12)纳米线 过渡金属原子 半导体 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]