层状V族半导体等电子对应物的设计
Designing isoelectronic counterparts to layered group V semiconductors
摘要：
在类比III-V族化合物，这大大拓宽了IV族半导体的范围，我们提出了IV-VI化合物作为层状V族半导体的等电子对应物。利用{ \em ab initio}密度泛函理论，我们研究了一硫化硅（SiS）尚未实现的结构相.我们发现黑磷样$α$ -SiS与蓝磷样$β$ -SiS几乎同样稳定。$α$ -SiS和$β$ -SiS单层都显示出显著的间接带隙，该带隙敏感地依赖于层内应变。与具有相应非平面结构的V族元素的2D半导体不同，不同的SiS同素异形体在层内或垂直于层显示出强极化。我们发现，SiS可以形成横向和纵向异质结构与磷烯在一个非常小的能量惩罚，提供了前所未有的可调谐性的SiS-P化合物的结构和电子性质。
英文摘要：
In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional theory, we study yet unrealized structural phases of silicon mono-sulfide (SiS). We find the black-phosphorus-like $α$-SiS to be almost equally stable as the blue-phosphorus-like $β$-SiS. Both $α$-SiS and $β$-SiS monolayers display a significant, indirect band gap that depends sensitively on the in-layer strain. Unlike 2D semiconductors of group V elements with the corresponding nonplanar structure, different SiS allotropes show a strong polarization either within or normal to the layers. We find that SiS may form both lateral and vertical heterostructures with phosphorene at a very small energy penalty, offering an unprecedented tunability in structural and electronic properties of SiS-P compounds.
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