Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers

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 C60/MoS 2 and C60/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 C60/WS 2 system is highly promising for excitonic solar cells. © 2014 American Chemical Society.

Gan, L.-Y., Zhang, Q., Cheng, Y., & Schwingenschlögl, U. (2014). Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers. The Journal of Physical Chemistry Letters, 5(8), 1445–1449. doi:10.1021/jz500344s

This work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.

American Chemical Society (ACS)

The Journal of Physical Chemistry Letters


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