论文标题
外延硅硅空缺引起的半金属和铁磁半导体之间的过渡
Transition between half-metal and ferromagnetic semiconductor induced by silicon vacancy in epitaxial silicene
论文作者
论文摘要
由于实验合成的必然性，缺陷对许多材料表现出非常重要的重要性。他们将深入调节材料的特性，然后影响更多的应用。因此，需要探索缺陷对材料特性的影响。在这里，通过使用第一原理计算，我们系统地研究了硅空缺缺陷对在N端立方硝酸盐（111）表面产生的硅属性的影响。发现硅空缺的引入将触发半金属和铁磁半导体之间的过渡。较小的空缺比为1/36和1/24，样品的地面态将以铁磁半导体的形式行为，带隙分别约为1.25和0.95 eV。当空位比增加到1/6时，样品将变成铁磁半米，半金属间隙约为0.15 eV。样品的电子结构的变化是由硅层和底物之间的不同电子转移驱动的，即，当空位比例改变时，将有不同数量的电子从硅层转移到基板。这项工作将打开一种新的方式来调节材料的性质并扩展纳米电子字段中的应用。
Since the inevitability in experimental synthesis, defects show great importance to many materials. They will deeply regulate the properties of the materials, and then affect the further applications. Thus, exploring the effects of defects on the properties of materials is desired. Here, by using first-principles calculations, we systematically studied the effect of silicon vacancy defects on the properties of silicene generated on Nterminated cubic boron nitride (111) surface. It is found that the introduction of silicon vacancy would trigger transition between half-metal and ferromagnetic semiconductor. With small vacancy ratios of 1/36 and 1/24, the ground-state of the samples would behave as ferromagnetic semiconductors, and the band gaps are about 1.25 and 0.95 eV, respectively. When the vacancy ratio is increased up to 1/6, the sample would turn into a ferromagnetic half-metal with a half-metallic gap of around 0.15 eV. The change of the electronic structure of the samples is driven by the different electron transfer between silicon layer and substrate, i.e., there will be different amount of electrons transferred from the silicon layer to the substrate when the vacancy ratio is altered. This work would open a new way to regulate the properties of materials and extend applications in nanoelectronic field.
