通过引入p型有机掺杂剂实现二维共轭共价有机框架的有效费米能级调制,Macromolecules

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通过引入p型有机掺杂剂实现二维共轭共价有机框架的有效费米能级调制
Macromolecules ( IF 5.1 ) Pub Date : 2023-06-06 , DOI: 10.1021/acs.macromol.3c00396
Huifang Li ₁ , Weikun Chen ₁ , Xuefeng Liang ₁ , Xinyuan Tang ₁ , Yongze Zhao ₁ , Zehua Huang ₁ , Yan He ₁ , Zhiming Liu ₁

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共价有机骨架（COF）是一类新兴的二维功能材料，其独特的电子特性在实际应用中发挥着关键作用。在这里，为了提供一种有用的策略来调整 COF 的电子特性，有机分子受体、TCNQ、F 4 _{TCNQ和 TCNE 的掺杂效应对 sp}² c-COF 和 COF366 单层和双层的前沿轨道能级的影响如下：探索过。由于电荷从 COF 转移到掺杂剂，费米能级转移到较低的能量并落入 sp ^{2的顶部价带}c-COF和COF366，COF的VBM/CBM能级也降低。此外，增加的电子密度将掺杂剂的LUMO能级转移到更高的能量。然后，两个电子态，COF 的顶价带和 p 型掺杂剂的 LUMO，被钉扎在费米能级周围。这意味着有机分子受体可以作为 COF 的有效 p 型掺杂剂。此外，还证实p型掺杂剂的电子接受能力越强或掺杂剂的表面密度越高，COF单层的前沿能级变化越大。因此，观察到COF的电子特性变化与从COF到p型掺杂剂的电荷转移量之间的总体线性相关性。

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Effective Fermi-Level Modulation of Two-Dimensional Conjugated Covalent Organic Frameworks Achieved by Introducing p-Type Organic Dopants

Covalent organic frameworks (COFs) are a new emerging class of two-dimensional functional materials, and their unique electronic character plays a key role in practical applications. Here, to provide a useful strategy to tune the electronic character of COFs, doping effects with organic molecular acceptors, TCNQ, F₄TCNQ, and TCNE, on the frontier orbital energy levels of sp²c-COF and COF366 mono- and bilayers are explored. Due to the charge transfer from COFs to dopants, the Fermi level is shifted to a lower energy and drops into the top valence band of sp²c-COF and COF366, and the VBM/CBM energy level of COFs is also decreased. Moreover, the increased electron density shifts the LUMO energy level of dopants to a higher energy. Then, two electronic states, the top valence band of COFs and the LUMO of the p-type dopants, are pinned around the Fermi level. It means that the organic molecular acceptor serves as an effective p-type dopant for COFs. In addition, it is confirmed that the stronger the electron-accepting ability of p-type dopants or the higher the surface density of the dopants, the larger the variation of the frontier energy levels of COF monolayers will be. Thereby, an overall linear correlation between the electronic property variations of COFs and the charge transfer amount from COFs to p-type dopants is observed. Our results proved that surface doping with organic molecular acceptors is a reliable approach to modulate the frontier energy level of COFs, which provides an effective strategy to optimize the performance of COF-based devices.

更新日期：2023-06-06

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