Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2

Handle URI:
http://hdl.handle.net/10754/627839
Title:
Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2
Authors:
Shi, Zhiming; Zhang, Qingyun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
On the basis of first-principles and cluster expansion calculations, we propose an effective approach to realize monolayer transition metal dichalcogenides with sizable band gaps and improved optoelectronic performance. We show that monolayer Mo(S1–xSex)2 and Mo1–yWyS2 with x = 1/3, 2/3 and y = 1/3, 1/2, 2/3 are stable according to phonon calculations and realize 1T′ or 1T″ phases. The transition barriers from the 2H phase are lower than for monolayer MoS2, implying that the 1T′ or 1T″ phases can be achieved experimentally. Furthermore, it turns out that the 1T″ monolayer alloys with x = 1/3, 2/3 and y = 1/3, 2/3 are semiconductors with band gaps larger than 1 eV, due to trimerization. The visible light absorption and carrier mobility are strongly improved as compared to 2H monolayer MoS2, MoSe2, and WS2. Thus, the 1T″ monolayer alloys have the potential to expand the applications of transition metal dichalcogenides, for example, in solar cells.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Citation:
Shi Z, Zhang Q, Schwingenschlögl U (2018) Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2. ACS Applied Energy Materials. Available: http://dx.doi.org/10.1021/acsaem.8b00288.
Publisher:
American Chemical Society (ACS)
Journal:
ACS Applied Energy Materials
Issue Date:
26-Apr-2018
DOI:
10.1021/acsaem.8b00288
Type:
Article
ISSN:
2574-0962; 2574-0962
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
https://pubs.acs.org/doi/10.1021/acsaem.8b00288
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorShi, Zhimingen
dc.contributor.authorZhang, Qingyunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2018-05-14T13:37:05Z-
dc.date.available2018-05-14T13:37:05Z-
dc.date.issued2018-04-26en
dc.identifier.citationShi Z, Zhang Q, Schwingenschlögl U (2018) Alloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2. ACS Applied Energy Materials. Available: http://dx.doi.org/10.1021/acsaem.8b00288.en
dc.identifier.issn2574-0962en
dc.identifier.issn2574-0962en
dc.identifier.doi10.1021/acsaem.8b00288en
dc.identifier.urihttp://hdl.handle.net/10754/627839-
dc.description.abstractOn the basis of first-principles and cluster expansion calculations, we propose an effective approach to realize monolayer transition metal dichalcogenides with sizable band gaps and improved optoelectronic performance. We show that monolayer Mo(S1–xSex)2 and Mo1–yWyS2 with x = 1/3, 2/3 and y = 1/3, 1/2, 2/3 are stable according to phonon calculations and realize 1T′ or 1T″ phases. The transition barriers from the 2H phase are lower than for monolayer MoS2, implying that the 1T′ or 1T″ phases can be achieved experimentally. Furthermore, it turns out that the 1T″ monolayer alloys with x = 1/3, 2/3 and y = 1/3, 2/3 are semiconductors with band gaps larger than 1 eV, due to trimerization. The visible light absorption and carrier mobility are strongly improved as compared to 2H monolayer MoS2, MoSe2, and WS2. Thus, the 1T″ monolayer alloys have the potential to expand the applications of transition metal dichalcogenides, for example, in solar cells.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acsaem.8b00288en
dc.subjectband gapen
dc.subjectlight absorptionen
dc.subjectmonolayeren
dc.subjecttransition metal dichalcogenideen
dc.subjecttrimerizationen
dc.titleAlloying as a Route to Monolayer Transition Metal Dichalcogenides with Improved Optoelectronic Performance: Mo(S1–xSex)2 and Mo1–yWyS2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalACS Applied Energy Materialsen
kaust.authorShi, Zhimingen
kaust.authorZhang, Qingyunen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.