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A DFT study for silicene quantum dots embedded in silicane: controllable magnetism and tuneable band gap by hydrogen

机译：DFT研究硅烯中嵌入的硅量子点：氢可控的磁性和可调谐的带隙

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摘要

This paper presents a design for silicene quantum dots (SiQDs) embedded in silicane. The shape and size of an embedded SiQD are managed by hydrogen atoms. A first-principles method was used to evaluate the magnetism as well as the electronic and structural properties of embedded SiQDs of various shapes and sizes. The shape of the embedded SiQD determined its electronic structure as well as the dot size. Moreover, the magnetic properties of SiQDs in silicane were highly shape dependent. The triangular SiQDs were all magnetic, some small parallelogram SiQDs were nonmagnetic, and all others were antiferromagnetic; almost all hexagonal SiQDs were nonmagnetic. An unequal number of bare Si atoms at the A and B sites was identified as a critical factor for establishing magnetism in embedded SiQDs. The tip of a triangular SiQD enhanced the magnetic moment of the dot. The parallelogram SiQD with two tip atoms appeared as a magnetic needle and has potential for use in spintronic applications. SiQDs embedded in silicane can be used in the design of silicon-based nanoelectronic devices and binary logic based on nanoscale magnetism.
机译：本文提出了一种嵌入硅酮的硅量子点（SiQD）的设计。嵌入式SiQD的形状和大小由氢原子控制。第一原理方法用于评估各种形状和尺寸的嵌入式SiQD的磁性以及电子和结构特性。嵌入式SiQD的形状决定了其电子结构以及点的大小。此外，硅酮中SiQD的磁性与形状密切相关。三角形SiQD都是磁性的，一些小的平行四边形SiQD是非磁性的，其他所有都是反铁磁性的。几乎所有的六方SiQD都是非磁性的。在A和B位置的裸Si原子数目不相等被认为是在嵌入式SiQD中建立磁性的关键因素。三角形SiQD的尖端增强了点的磁矩。具有两个尖端原子的平行四边形SiQD作为磁针出现，具有在自旋电子学应用中使用的潜力。嵌入硅酮的SiQD可用于设计基于硅的纳米电子器件和基于纳米级磁性的二进制逻辑。

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    《RSC Advances》 |2019年第56期|共9页
  • 作者

    Bi-Ru Wu;

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  • 中图分类 化学;
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