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dc.contributor.authorGan, Liyong
dc.contributor.authorZhang, Qingyun
dc.contributor.authorCheng, Yingchun
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:53:03Z
dc.date.available2015-08-03T11:53:03Z
dc.date.issued2014-04-04
dc.identifier.citationGan, 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
dc.identifier.issn19487185
dc.identifier.pmid26269992
dc.identifier.doi10.1021/jz500344s
dc.identifier.urihttp://hdl.handle.net/10754/563503
dc.description.abstractFirst-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.
dc.description.sponsorshipThis work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.
dc.publisherAmerican Chemical Society (ACS)
dc.subjectband offset
dc.subjectmonolayer
dc.subjectphotovoltaic heterojunction
dc.titlePhotovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry Letters
kaust.personGan, Liyong
kaust.personZhang, Qingyun
kaust.personCheng, Yingchun
kaust.personSchwingenschlögl, Udo
dc.date.published-online2014-04-04
dc.date.published-print2014-04-17


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