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Electronic and optical properties of monolayer tin diselenide: The effect of doping, magnetic field, and defects
Physical Review B ( IF 3.7 ) Pub Date : 2020-03-30 , DOI: 10.1103/physrevb.101.125430
Hongxia Zhong , Jin Yu , Xueheng Kuang , Kaixiang Huang , Shengjun Yuan

A parametrized tight-binding (TB) model based on the first-principles calculations is developed for monolayer tin diselenide (SnSe2). The truncated model is derived from six maximally localized Wannier orbitals, which accurately describe the quasiparticle electronic states of SnSe2 over a wide energy range. Based on this TB model, we investigate the effects of doping, magnetic field, and point defects on the electronic and optical properties of SnSe2. Our numerical calculation shows that the ambipolar optical absorption can be effectively modulated by the type of injected carriers. The plasmonic spectrum of doped SnSe2 consists of standard intraband two-dimensional excitation and interband transition modes, which damp into electron-hole pairs with different speed. In the presence of perpendicular magnetic field, monolayer SnSe2 behaves like traditional two-dimensional electron gas with equally spaced Landau-level spectrums and magneto-optical conductivity. Moreover, the appearance of point defects in the sample would generate sharp midgap states, activating new transitions in the optical spectrum. Our proposed TB model can be used for further exploring the electronic and optical properties of large-scale SnSe2 with complex structures beyond the first-principles calculations.

中文翻译:

单层二硒化锡的电子和光学性质:掺杂,磁场和缺陷的影响

针对第一层二硒化锡(基于第一性原理计算)建立了参数化紧密结合(TB)模型2)。截断模型是从六个最大局部的Wannier轨道得出的,这些轨道准确地描述了准粒子的电子状态。2在很宽的能量范围内。基于该TB模型,我们研究了掺杂,磁场和点缺陷对金属的电子和光学性质的影响。2。我们的数值计算表明,双极性光吸收可以通过注入的载流子类型来有效地调制。掺杂的等离子体光谱2它由标准的带内二维激励和带间过渡模式组成,它们以不同的速度衰减到电子-空穴对中。在垂直磁场存在下,单层2行为类似于具有等距Landau能级谱和磁光导率的传统二维电子气。此外,样品中点缺陷的出现将产生尖锐的中间能隙状态,从而激活光谱中的新跃迁。我们提出的结核病模型可用于进一步探索大规模电子和光学性质2 具有超出第一原理计算范围的复杂结构。
更新日期:2020-03-30
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