论文标题

单层MOS2的GW频带结构,使用Sternheimergw方法和介电环境的效果

GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment

论文作者

Zibouche, Nourdine, Schlipf, Martin, Giustino, Feliciano

论文摘要

过渡金属二盐元化(TMDS)的单层人士作为未来的纳米电子和光电设备具有巨大的希望。实现高设备性能的一个重要特征是使用合适的支撑底物,这可能会影响这些二维(2D)材料的电子和光学特性。在这里,我们使用Sternheimergw方法进行多体GW计算,以研究由有效的介电筛选模型的单层MOS2的准粒子带结构,该模型旨在近似描述实际设备应用中的底物极化。我们表明,在该模型中,介电筛选对准粒子带隙具有相当大的影响。例如,对于与SIO2相对应的模型筛选,MOS2的差距重新归一化为250 MEV。在G0W0近似中,我们还发现,与未筛选的单层相比,有效筛选的包含会引起直接带隙。我们还发现,介电筛选可诱导载体有效质量的增强孔,孔的旋转,等离子体卫星和重新分布式的准重量。我们的结果强调了介电环境在2D基于2D TMD的设备设计中的重要性。

Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can affect the electronic and optical properties of these two-dimensional (2D) materials. Here, we perform many-body GW calculations using the SternheimerGW method to investigate the quasiparticle band structure of monolayer MoS2 subject to an effective dielectric screening model, which is meant to approximately describe substrate polarization in real device applications. We show that, within this model, the dielectric screening has a sizable effect on the quasiparticle band gap; for example, the gap renormalization is as large as 250 meV for MoS2 with model screening corresponding to SiO2. Within the G0W0 approximation, we also find that the inclusion of the effective screening induces a direct band gap, in contrast to the unscreened monolayer. We also find that the dielectric screening induces an enhancement of the carrier effective masses by as much as 27% for holes, shifts plasmon satellites, and redistributes quasiparticle weight. Our results highlight the importance of the dielectric environment in the design of 2D TMD-based devices.

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