Collective Effects of Band Offset and Wave Function Dimensionality on Impeding Electron Transfer from 2D to Organic Crystals.,The Journal of Physical Chemistry Letters

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Collective Effects of Band Offset and Wave Function Dimensionality on Impeding Electron Transfer from 2D to Organic Crystals.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-08-19 , DOI: 10.1021/acs.jpclett.0c01796
Kushal Rijal ₁ , Fatimah Rudayni ₁ , Tika R Kafle ₁ , Wai-Lun Chan ₁

Affiliation

Excited-state electron transfer (ET) across molecules/transition metal dichalcogenide crystal (TMDC) interfaces is a critical process for the functioning of various organic/TMDC hybrid optoelectronic devices. Therefore, it is important to understand the fundamental factors that can facilitate or limit the ET rate. Here it is found that an undesirable combination of the interfacial band offset and the spatial dimensionality of the delocalized electron wave function can significantly slow down the ET process. Specifically, it is found that whereas the ET rate from TMDCs (MoS₂ and WSe₂) to fullerenes is relative insensitive to the band offset, the ET rate from TMDCs to perylene molecules can be reduced by an order of magnitude when the band offset is large. For the perylene crystal, the sensitivity of the ET rate on the band offset is explained by the 1D nature of the electronic wave function, which limits the availability of states with the appropriate energy to accept the electron.

中文翻译：

带偏移和波函数维数对阻止电子从2D转移到有机晶体的集体效应。

跨分子/过渡金属二硫化二氢晶体（TMDC）界面的激发态电子转移（ET）是各种有机/ TMDC混合光电器件功能的关键过程。因此，重要的是要了解可以促进或限制ET率的基本因素。在此发现，界面带偏移和离域电子波函数的空间维数的不合需要的组合会显着减慢ET过程。具体而言，发现从TMDC（MoS ₂和WSe ₂）对富勒烯对带隙相对不敏感，当带隙较大时，从TMDC到per分子的ET速率可降低一个数量级。对于the晶体，通过电子波函数的一维特性解释了ET率对带偏移的敏感性，这限制了具有适当能量的状态的可用性以接受电子。

更新日期：2020-09-18

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