Tunable Electronic Structure of Two-Dimensional MoX2 (X = S, Se)/SnS2 van der Waals Heterostructures,The Journal of Physical Chemistry C

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Tunable Electronic Structure of Two-Dimensional MoX2 (X = S, Se)/SnS2 van der Waals Heterostructures
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-09-10 , DOI: 10.1021/acs.jpcc.0c07125
Moumita Kar ₁ , Ritabrata Sarkar ₂ , Sougata Pal ₂ , Pranab Sarkar ₁

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Two-dimensional (2D) van der Waals heterostructures formed by stacking two different 2D materials have gained immense attention as they have the potential to show interesting properties. Herein, we report the detailed electronic structure of recently synthesized MoS₂/SnS₂ and MoSe₂/SnS₂ heterostructures obtained through density functional calculations. Our study shows that the MoS₂/SnS₂ heterostructure has a type-I band alignment with an indirect band gap, while MoSe₂/SnS₂ exhibits a type-II band alignment with a direct band gap. In type-II MoSe₂/SnS₂ heterobilayers, the hole and electron charge carriers are localized on two different 2D layers and thus show spatial charge separation, which lowers electron–hole recombination and prolongs carrier lifetime; thus, they are useful candidates for solar cell applications. Both the heterostructures MoS₂/SnS₂ and MoSe₂/SnS₂ retain their type-I and type-II band alignments, respectively, under applied uniaxial strain (both tensile and compressive). Moreover, both the heterostructures show excellent optical absorption (10⁵ cm^–1) in the entire UV–visible range. The robust type-I and type-II band alignments as well as strong optical absorption indicate that the two heterostructures studied may have good prospects in optoelectronic and photovoltaic applications.

中文翻译：

二维MoX ₂（X = S，Se）/ SnS ₂ van der Waals异质结构的可调电子结构

通过堆叠两种不同的2D材料而形成的二维（2D）范德华异质结构已引起了广泛的关注，因为它们具有显示有趣特性的潜力。在这里，我们报告通过密度泛函计算获得的最近合成的MoS ₂ / SnS ₂和MoSe ₂ / SnS ₂异质结构的详细电子结构。我们的研究表明，MoS ₂ / SnS ₂异质结构具有带间接带隙的I型能带排列，而MoSe ₂ / SnS ₂具有直接带隙的II型能带排列。在II型MoSe ₂ / SnS _2中异质双层，空穴和电子载流子位于两个不同的2D层上，因此显示出空间电荷分离，从而降低了电子-空穴复合并延长了载流子寿命。因此，它们是太阳能电池应用的有用候选物。在所施加的单轴应变（拉伸和压缩）下，异质结构MoS ₂ / SnS ₂和MoSe ₂ / SnS _2分别保持其I型和II型能带排列。此外，两种异质结构均显示出出色的光吸收（10 ⁵ cm ^–1）在整个紫外线可见范围内。强大的I型和II型能带对准以及强大的光吸收性表明，所研究的两个异质结构在光电和光伏应用中可能具有良好的前景。

更新日期：2020-10-02

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