单层二硫化锡的有效晶格哈密顿量：电场和磁场对电子结构的剪裁
Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields
摘要：
采用第一性原理计算和紧束缚（TB）近似相结合的方法，研究了最近合成的金属二硫属化合物单层硫化锡（ML-SnS 2）的电子性质.提出了一种基于六个三角旋转对称的杂化类sp轨道的有效晶格哈密顿量，计算了ML-SnS 2的能带结构和态密度，在较宽的能量范围内与相对论密度泛函理论计算结果吻合较好.我们表明，建议的TB模型可以很容易地应用到外部电场的情况下，产生的结果与从完整的哈密顿结果。在垂直磁场作用下，得到了高度简并的等间距朗道能级，表现出典型的二维电子气行为。因此，所提出的TB模型提供了一种简单的新方法来描述ML-SnS 2的新特性。
英文摘要：
The electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid sp-like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML-SnS2, which demonstrates good quantitative agreement with relativistic density functional theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple new way in describing novel properties in ML-SnS2.
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