Display options
Cite
Gan LY, Zhang Q, Cheng Y, et al. Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers. J Phys Chem Lett. 2014;5(8):1445-9doi: 10.1021/jz500344s.
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), 1445-9. https://doi.org/10.1021/jz500344s
Gan, Li-Yong, et al. "Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers." The journal of physical chemistry letters vol. 5,8 (2014): 1445-9. doi: https://doi.org/10.1021/jz500344s
Gan LY, Zhang Q, Cheng Y, Schwingenschlögl U. Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers. J Phys Chem Lett. 2014 Apr 17;5(8):1445-9. doi: 10.1021/jz500344s. Epub 2014 Apr 04. PMID: 26269992.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem Lett. 2014 Apr 17;5(8):1445-9. doi: 10.1021/jz500344s. Epub 2014 Apr 04.

Photovoltaic Heterojunctions of Fullerenes with MoS2 and WS2 Monolayers.

The journal of physical chemistry letters

Li-Yong Gan, Qingyun Zhang, Yingchun Cheng, Udo Schwingenschlögl

Affiliations

  1. PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia.

PMID: 26269992 DOI: 10.1021/jz500344s

Abstract

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/MoS2 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/WS2 system is highly promising for excitonic solar cells.

Keywords: C60; MoS2; WS2; band offset; monolayer; photovoltaic heterojunction

Publication Types