Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers

Handle URI:
http://hdl.handle.net/10754/563503
Title:
Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers
Authors:
Gan, Liyong; Zhang, Qingyun; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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/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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
Issue Date:
17-Apr-2014
DOI:
10.1021/jz500344s
Type:
Article
ISSN:
19487185
Sponsors:
This work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGan, Liyongen
dc.contributor.authorZhang, Qingyunen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:53:03Zen
dc.date.available2015-08-03T11:53:03Zen
dc.date.issued2014-04-17en
dc.identifier.issn19487185en
dc.identifier.doi10.1021/jz500344sen
dc.identifier.urihttp://hdl.handle.net/10754/563503en
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.en
dc.description.sponsorshipThis work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.en
dc.publisherAmerican Chemical Society (ACS)en
dc.subjectband offseten
dc.subjectmonolayeren
dc.subjectphotovoltaic heterojunctionen
dc.titlePhotovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayersen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
kaust.authorGan, Liyongen
kaust.authorZhang, Qingyunen
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
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