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arXiv 1808.01540cond-mat.mes-hallcond-mat.mtrl-sci
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过渡金属二硫族化合物：MoS PDMATHAAC，MoSe PDMATHAAC，WS PDMATHAAC和WSe ${}_2$多层膜中子带和红外子带间光学的混合k $\cdot$ p紧束缚模型

Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS$_2$, MoSe$_2$, WS$_2$ and WSe${}_2$

David A. Ruiz-Tijerina, Mark Danovich, Celal Yelgel, Viktor Zólyomi, Vladimir I. Fal'ko

备注：
20 pages, including 17 figures and 5 appendices
发表信息：
Phys. Rev. B. 98, 035411 (2018)
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摘要：

提出了一个密度泛函参数化的杂化k $\cdot$ p紧束缚模型，用于研究过渡金属二硫属化物原子薄膜2 H-$MX_2$（$M$ =Mo，W; $X$ =S，Se）的电子性质.我们使用这个模型来分析$p$和$n$掺杂的$2{\rm H}-MX_2$薄膜的子带间跃迁，并预测子带间激发的线形，由子带相关的二维电子和空穴质量，以及激发寿命，由于光学声子的发射和吸收。我们发现，具有$N=2$到$7$层厚度的2 H-${MX_2}$族原子薄膜的子带间光谱密集地覆盖了$2$和$30\ {\rm μm}$之间波长的红外光谱范围。详细的分析表明，对于$n$掺杂薄膜，最低能量子带的电子色散和自旋谷简并度在奇数和偶数层之间振荡，这也可能为这些系统中的量子霍尔效应研究提供有趣的机会。

英文摘要：

We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze intersubband transitions in $p$- and $n$-doped $2{\rm H}-MX_2$ films and predict the line shapes of the intersubband excitations, determined by the subband-dependent two-dimensional electron and hole masses, as well as excitation lifetimes due to emission and absorption of optical phonons. We find that the intersubband spectra of atomically thin films of the 2H-${MX_2}$ family with thicknesses of $N=2$ to $7$ layers densely cover the infrared spectral range of wavelengths between $2$ and $30\ {\rm μm}$. The detailed analysis presented in this paper shows that for thin $n$-doped films, the electronic dispersion and spin-valley degeneracy of the lowest-energy subbands oscillate between odd and even number of layers, which may also offer interesting opportunities for quantum Hall effect studies in these systems.

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