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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Improved visible-light absorbance of monolayer MoS2 on AlN substrate and its angle-dependent electronic structures
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Improved visible-light absorbance of monolayer MoS2 on AlN substrate and its angle-dependent electronic structures

机译：改善了ALN基板上单层MOS2的可见光吸光度及其角度依赖电子结构

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摘要

In this paper, we performed density functional theory (DFT) calculations to investigate the geometric structures, electronic structures and visible-light absorbance of MoS2/AlN heterostructure based on van der Waals interaction. The calculated formation energy indicated that the designed MoS2/AlN heterostructure could be experimentally prepared. The Mo-N stacked MoS2/AlN heterostructure exhibited more considerable optical absorption in visible-light region than MoS2 and AlN monolayers. More interestingly, the band gaps were sensitive to strain, which led to an obvious shift of optical absorption spectra along the direction of the infrared region. The two most energetically favorable twisted MoS2/AlN heterostructures (Mo-N and Mo-H-Al) had similar band structures, which were different from the non-twisted MoS2/AlN heterostructure. With different rotation angles, their band structures all exhibited an indirect band gap and almost had the same values of indirect band gaps, indicating that the indirect band gaps had no clear dependence on rotation angles.
机译：在本文中，我们进行了密度泛函理论（DFT）计算，以研究基于范德华相互作用的MOS2 / ALN异质结构的几何结构，电子结构和可见光吸光度。计算的形成能量表明，可以通过实验制备设计的MOS2 / ALN异质结构。 Mo-N堆叠MOS2 / ALN异质结构在可见光区域中表现出比MOS2和ALN单层在可见光区域中的更相当大的光学吸收。更有趣的是，带间隙对应变敏感，这导致沿红外区域的方向的光吸收光谱的明显变化。两个最能良好的扭曲MOS2 / ALN异质结构（MO-N和MO-H-A1）具有类似的带结构，其与非扭曲MOS2 / ALN异质结构不同。具有不同的旋转角度，它们的频带结构都表现出间接带隙并且几乎具有相同的间接带间隙值，表明间接带间隙没有明确依赖旋转角度。

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    Li Feifei; Shi Changmin; Wang Dongchao; Cui Guangliang; Zhang Pinhua; Lv Li; Chen Li;

  • 作者单位

    Linyi Univ State Owned Assets &

    Lab Management Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

    Linyi Univ Inst Condensed Matter Phys Sch Phys &

    Elect Engn Linyi 276000 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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