Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells.,The Journal of Physical Chemistry Letters

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Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-05-07 , DOI: 10.1021/acs.jpclett.0c00706
Xiaofeng Liu ₁ , Pengfei Gao ₁ , Wei Hu ₁ , Jinlong Yang ₁

Affiliation

Two-dimensional (2D) Janus transition metal dichalcogenides (JTMDs) show direct band gaps and strong visible light absorption with promising applications in photovoltaic cells. Here, we investigate the electronic structures and dynamics of photogenerated carriers in 2D JTMDs and graphene van der Waals sandwich heterojunction (G/JTMDs/G) photovoltaic cells by using first-principles calculations. We find that the intrinsic built-in electric field in JTMDs results in an asymmetry potential, which can be used to effectively enhance the separation and transfer of photogenerated carriers from JTMDs to different graphene layers with a preferred direction within hundreds of femtoseconds in the G/JTMDs/G heterostructures. Furthermore, the photogenerated electrons (holes) can be transferred from monolayer MoSSe (MoSeTe) to the graphene sheets by the Se side with a lower (higher) potential, while the transfer of the photogenerated holes (electrons) is prohibited due to the large separation between the donor and acceptor states.

中文翻译：

二维Janus过渡金属双硫属元素化物和石墨烯van der Waals三明治异质结光伏电池中的光生载流子分离和转移。

二维（2D）Janus过渡金属二卤化物（JTMD）显示出直接的带隙和强大的可见光吸收能力，并有望在光伏电池中得到应用。在这里，我们通过使用第一性原理计算来研究2D JTMD和石墨烯范德华夹心异质结（G / JTMDs / G）光伏电池中光生载流子的电子结构和动力学。我们发现JTMD中的固有内置电场会导致不对称电位，可用于有效地增强光生载流子从JTMD到不同石墨烯层的分离和转移，其首选方向在G / G的数百飞秒内JTMD / G异质结构。此外，

更新日期：2020-04-30

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