单层MXene纳米片Ti_(2)N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

Transition Metal(Sc,V,Zr)Doping Effects on the Electromagnetic Properties of Ti_(2)N Monolayer MXene Nanosheet

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti_(2)N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti_(2)N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti_(2)N-Sc、Ti_(2)N-Zr体系磁矩增大;此外,Ti_(2)N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。

Two-dimensional MXene nanosheets have attracted much attention due to its large surface area ratio and high electron mobility.The effects of transition metal(Sc,V,Zr)doping on the electromagnetic properties of Ti_(2)N monolayer MXene nanosheet were studied systematically by first-principles calculation.The results show that the binding energies of all transition-metal-doped systems are negative and the structures are stable.The formation energy of the Ti_(2)N-Sc system is-2.242 eV,and the structure is easy to form.The magnetic moments of Ti_(2)N-Sc and Ti_(2)N-Zr systems increase after doping.In addition,the Ti_(2)N-Sc system retains a high spin polarization rate of 84.9%,which can be a potential candidate for spintronic applications.