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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity
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Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity

机译：WS2单层与小富勒烯的非共价官能化：调节电子性能和光敏性

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Atomically thin two-dimensional transition metal dichalcogenides (TMDCs) heterostructures have recently attracted growing interest due to their massive potential in solar energy applications due to their band gap in the visible spectral range and extremely strong light-matter interactions. Herein, heterostructures composed of WS2 and MoS2 monolayers, as representative TMDCs, with small fullerenes (B-12 and C-20) are investigated to explore their applications in solar energy conversion using first principles calculations based on density functional theory (DFT). The WS2 (MoS2) monolayer and fullerene form a van der Waals (vdW) heterostructure. Compared to pure monolayers, the heterostructures have a smaller band gap, which favours enhancing visible light absorption. The amount of charge transfer at the interface induced by vdW interactions depends on the type of fullerene. Most importantly, a type-II staggered band alignment is formed between WS2 (MoS2) and fullerene with the latter possessing the higher electron affinity which results in the robust separation of photoexcited charge carriers between them. These results indicate that the electronic properties and photoactivity of TMDCs monolayers can be tuned by non-covalent coupling with small fullerenes, thus meeting the needs of various applications.
机译：由于它们在可见光谱范围内的带隙和极强的光-物质相互作用，原子薄的二维过渡金属二硫化二氢（TMDC）异质结构由于在太阳能应用中的巨大潜力，近来引起了越来越多的关注。在本文中，以基于密度泛函理论（DFT）的第一原理计算为基础，研究了由WS2和MoS2单层（代表TMDC）和小富勒烯（B-12和C-20）组成的异质结构，以探讨它们在太阳能转化中的应用。 WS2（MoS2）单层和富勒烯形成范德华（vdW）异质结构。与纯单层相比，异质结构的带隙较小，有利于增强可见光吸收。 vdW相互作用在界面上引起的电荷转移量取决于富勒烯的类型。最重要的是，WS2（MoS2）和富勒烯之间形成了II型交错带排列，富勒烯具有较高的电子亲和力，这导致了光激发电荷载流子之间的牢固分离。这些结果表明，可以通过与小富勒烯的非共价偶联来调节TMDCs单层的电子性质和光活性，从而满足各种应用的需求。

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