We employ atomistic calculations to study charge distribution in few-layer MoS₂ structures with an applied perpendicular electric field. The results suggest a simple continuum model consisting of alternating regions which represent the semiconductor layers and the Van der Waals gaps between them. Such model is a first step towards an accurate simulation of MoS₂ in TCAD tools.

中文翻译：

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基于 DFT 的少层 MoS2 分层介电模型

我们采用原子计算来研究施加垂直电场的少层 MoS _{2结构中的电荷分布。}结果表明了一个简单的连续模型，该模型由代表半导体层的交替区域和它们之间的范德华间隙组成。这种模型是在 TCAD 工具中准确模拟 MoS ₂的第一步。