Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers

Liyong Gan, Qingyun Zhang, Yingchun Cheng, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

143 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)1445-1449
Number of pages5
JournalThe Journal of Physical Chemistry Letters
Issue number8
StatePublished - Apr 4 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.

ASJC Scopus subject areas

  • General Materials Science


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