Enhanced photoelectric performance of MoSSe/MoS2 van der Waals heterostructures with tunable multiple band alignment,Physical Chemistry Chemical Physics

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Enhanced photoelectric performance of MoSSe/MoS2 van der Waals heterostructures with tunable multiple band alignment
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-16 , DOI: 10.1039/d2cp03761k
Xuhui Xu ₁ , Xinxin Jiang ₁ , Quan Gao ₁ , Lei Yang ₁ , Xuelian Sun ₁ , Zhikuan Wang ₁ , Dongmei Li ₁ , Bin Cui ₁ , Desheng Liu _{1,

2}

Affiliation

Janus MoSSe with mirror asymmetry has recently emerged as a new two-dimensional (2D) material with a sizeable out-of-plane dipole moment. Here, based on first-principles calculations, we theoretically investigate the electronic properties of two patterns of 2D MoSSe/MoS₂ van der Waals heterostructures (vdWHs). The electronic properties of MoSSe can be tuned by the intrinsic out-of-plane dipole field. When the Se side of the Janus layer faces the MoS₂ layer, the dipole field points from the MoSSe layer towards the MoS₂ layer, and the vdWH possesses a type-I band alignment which is desirable for light emission applications. With a reversal of the Janus layer, the intrinsic field inverts accordingly, and the band alignment becomes a typical type-II band alignment, which benefits carrier separation. Moreover, it possesses superior optical absorption (∼10⁵ cm⁻¹), and the calculated photocurrent density under visible-light radiation is up to 0.9 mA cm⁻² in the MoSSe/MoS₂ vdWH. Meanwhile, an external electric field and vertical strain can remarkably modulate the band alignment to switch it between type-I and type-II. Thus, MoSSe/MoS₂ vdWHs have promising applications in next-generation photovoltaic devices.

中文翻译：

具有可调谐多带排列的 MoSSe/MoS2 范德瓦尔斯异质结构的增强光电性能

具有镜面不对称性的 Janus MoSSe 最近成为一种具有相当大的平面外偶极矩的新型二维 (2D) 材料。在这里，基于第一性原理计算，我们从理论上研究了两种二维 MoSSe/MoS ₂范德瓦尔斯异质结构 (vdWH) 模式的电子特性。MoSSe 的电子特性可以通过固有的面外偶极子场进行调整。当 Janus 层的 Se 侧面向 MoS ₂层时，偶极场从 MoSSe 层指向 MoS ₂层，并且 vdWH 具有 I 型带排列，这对于发光应用是理想的。随着 Janus 层的反转，本征场相应反转，带排列变为典型的 II 型带排列，这有利于载流子分离。此外，它具有优异的光吸收（ ~ ^{10 5} cm ^-1），并且在可见光辐射下的计算光电流密度在MoSSe/MoS _{2 vdWH中高达0.9 mA cm}^-2。同时，外部电场和垂直应变可以显着调节能带排列，使其在 I 型和 II 型之间切换。因此，MoSSe/MoS ₂ vdWHs 在下一代光伏器件中具有广阔的应用前景。

更新日期：2022-11-16

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