Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers
Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers
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DOI：
10.1021/jz500344s
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发表时间：
2014-04-17
影响因子：
5.7
通讯作者：
Schwingenschloegl, Udo
中科院分区：
文献类型：
--
作者：
Gan, Li-Yong;Zhang, Qingyun;Schwingenschloegl, Udo
进行第一原理计算以探索由原始和 B 或 N 掺杂富勒烯以及 MoS2 或 WS2 单层组成的六种超薄光伏异质结构的几何形状、键合和电子结构。富勒烯倾向于与平行于单层的六边形连接，其中B和N倾向于靠近单层。子系统的主要电子特性保持不变，表明界面相互作用较弱。 C-60/MoS2 和 C-60/WS2 系统均显示 II 型能带排列。然而，前一种情况的内置电势太小，无法有效驱动界面上的电子空穴分离，而后一种系统预计将表现出良好的光伏性能。不幸的是，B和N掺杂破坏了MoS2上的II型能带排列，并且仅将其保留在WS2上的一个自旋通道中，这不适合激子太阳能电池。我们的结果表明，C-60/WS2 系统对于激子太阳能电池非常有前景。
First-principles calculations are performed to explore the geometry, bonding, and electronic structures of six ultrathin photovoltaic heterostructures consisting of pristine and B- or N-doped fullerenes and MoS2 or WS2 monolayers. The fullerenes prefer to be attached with a hexagon parallel to the monolayer, where B and N favor proximity to the monolayer. The main electronic properties of the subsystems stay intact, suggesting weak interfacial interaction. Both the C-60/MoS2 and C-60/WS2 systems show type-II band alignments. However, the built-in potential in the former case is too small to effectively drive electron hole separation across the interface, whereas the latter system is predicted to show good photovoltaic performance. Unfortunately, B and N doping destroys the type-II band alignment on MoS2 and preserves it only in one spin channel on WS2, which is unsuitable for excitonic solar cells. Our results suggest that the C-60/WS2 system is highly promising for excitonic solar cells.