Nguyen Duy Khanh, Vu Tuan V, Hoat D M
High-Performance Computing Lab (HPC Lab), Information Technology Center, Thu Dau Mot University, Binh Duong Province Vietnam.
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University Ho Chi Minh City Vietnam.
RSC Adv. 2022 Jun 6;12(26):16677-16683. doi: 10.1039/d2ra00849a. eCollection 2022 Jun 1.
In this work, the effects of transition metal (TM = V and Cr) adsorption on AlN monolayer electronic and magnetic properties are investigated using first-principles density functional theory (DFT) calculations. TMs prefer to be adsorbed on-top of a bridge position as indicated by the calculated adsorption energy. V adatoms induce half-metallicity, while Cr adatoms metallize the monolayer. The magnetic properties are produced mainly by the V and Cr adatoms with magnetic moments of 3.72 and 4.53 , respectively. Further investigation indicates that antiferromagnetic (AFM) ordering is energetically more favorable than ferromagnetic (FM) ordering. In both cases, the AFM state is stabilized upon increasing adatom coverage. The AlN monolayer becomes an AFM semiconductor with 0.5 ML of V adatom, and metallic nature is induced with 1.0 ML. Meanwhile, the degree of metallicity increases with increasing Cr adatoms. Results reported herein may provide a feasible new approach to functionalize AlN monolayers for spintronic applications.
在这项工作中，利用第一性原理密度泛函理论（DFT）计算研究了过渡金属（TM = V和Cr）吸附对AlN单层电子和磁性的影响。计算得到的吸附能表明，过渡金属倾向于吸附在桥位的顶部。V原子吸附导致半金属性，而Cr原子吸附使单层金属化。磁性主要由V和Cr原子产生，其磁矩分别为3.72和4.53 。进一步研究表明，反铁磁（AFM）序在能量上比铁磁（FM）序更有利。在这两种情况下，随着吸附原子覆盖率的增加，AFM态变得稳定。AlN单层在吸附0.5 ML的V原子时成为AFM半导体，吸附1.0 ML时诱导出金属性质。同时，随着Cr原子吸附量的增加，金属化程度增加。本文报道的结果可能为自旋电子学应用中AlN单层的功能化提供一种可行的新方法。
