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中国物理学会期刊

层状IV-VI硫族化合物的光电特性研究

Study on the Optical and Electronic Properties of Two-dimensional IV-VI Chalcogenide Compounds

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  • 二维IV-VI硫族化合物MX(M=Sn、Ge;X=S、Se和Te)作为新型半导体材料,具有合适的带隙和优异的光电特性而引起广泛关注。本文基于密度泛函理论系统研究了层数对二维MX材料的能带结构、电子态密度和光吸收系数的影响。发现随着层数的增加(从1层增至5层),MX的带隙值不仅会减小,带隙类型也会随层数的增加而变化,其中GeSe由单层的直接带隙变为多层的间接带隙,GeS由单层的间接带隙变为多层的直接带隙,SnTe由1-4层的间接带隙变为5层的直接带隙。MX的吸收边随层数的增加向长波方向移动,光吸收系数的数量级从1层的104 cm-1增加到5层的105 cm-1。层数可以调控MX材料的光电性质,使MX作为后摩尔时代光电器件理想沟道材料成为可能。

     

    Two-dimensional IV-VI chalcogenide compounds MX (M = Sn, Ge; X = S, Se, Te), as novel semiconductor materials, have attracted extensive attention owing to their suitable band gaps and excellent optoelectronic properties.In this study, we systematically investigated the effect of layer number on the electronic band structure, density of states (DOS), and optical absorption properties of MX materials using density functional theory (DFT).Our results show that the band gap decreases monotonically with increasing layer number, accompanied by multiple direct-indirect band gap transitions Specifically, GeSe transitions from a direct band gap in the monolayer to an indirect band gap in multilayers; GeS transitions from an indirect band gap in the monolayer to a direct band gap in multilayers; and SnTe transitions from an indirect band gap in monolayers through quadrilayers to a direct band gap in the pentalayer. indicating a critical thickness-driven electronic reconstruction. These transitions indicate a critical thickness-driven electronic reconstruction, originating from the rearrangement of band-edge states induced by interlayer orbital hybridization involving M-p and X-p orbitals. DOS analysis further reveals that the near-band-edge states are predominantly derived from hybridized M-p and X-p orbitals.With increasing thickness, the optical response is significantly modified. The absorption edge exhibits a systematic red shift, consistent with band gap narrowing. Meanwhile, the optical absorption coefficient increases from 104 cm-1 in monolayers to 105 cm-1 in pentalayers within the visible to near-infrared range. This enhancement is attributed to an increased joint density of states and strengthened optical transition matrix elements driven by interlayer coupling. These findings demonstrate that the optoelectronic properties of MX materials can be tuned by varying the layer numbers, positioning MX as a promising candidate for channel materials in optoelectronic devices in the post-Moore era.

     

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