Abstract

We performed the first-principles calculations about the electronic and magnetic properties of hydrogen saturated zigzag silicene nanoribbon (HZSiNR) doped with a B atoms chain. The calculated results of formation energies indicate that the doped configurations possess thermodynamic stability. For HZSiNR doped with B atoms chain, a significant transition from semiconducting character to metallic character can occur, which is strongly originated from contributions of B impurities and its connected Si atoms. Moreover, the magnetic state can change from antiferromagnetic state to ferromagnetic state. Meanwhile, the local magnetic moments of Si atoms connected with B atoms are tremendously induced.

摘要

我们对掺杂有B原子链的氢饱和之字形硅纳米带（HZSiNR）的电子和磁性进行了第一性原理计算。形成能的计算结果表明，掺杂构型具有热力学稳定性。对于掺杂有B原子链的HZSiNR，可能会发生从半导体性状到金属性状的明显转变，这主要归因于B杂质及其连接的Si原子的贡献。而且，磁性状态可以从反铁磁性状态改变为铁磁性状态。同时，极大地诱发了与B原子相连的Si原子的局部磁矩。