Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

Handle URI:
http://hdl.handle.net/10754/564009
Title:
Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide
Authors:
Nayak, Avinash P.; Pandey, Tribhuwan; Voiry, Damien; Liu, Jin; Moran, Samuel T.; Sharma, Ankit; Tan, Cheng; Chen, Changhsiao; Li, Lain-Jong ( 0000-0002-4059-7783 ) ; Chhowalla, Manish U.; Lin, Jungfu; Singh, Abhishek Kumar; Akinwande, Deji
Abstract:
Controlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T′) and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory (DFT) calculations. The direct optical band gap of the monolayer 2H-MoS2 increases by 11.7% from 1.85 to 2.08 eV, which is the highest reported for a 2D transition metal dichalcogenide (TMD) material. DFT calculations reveal a subsequent decrease in the band gap with eventual metallization of the monolayer 2H-MoS2, an overall complex structure-property relation due to the rich band structure of MoS2. Remarkably, the metastable 1T′-MoS2 metallic state remains invariant with pressure, with the J2, A1g, and E2g modes becoming dominant at high pressures. This substantial reversible tunability of the electronic and vibrational properties of the MoS2 family can be extended to other 2D TMDs. These results present an important advance toward controlling the band structure and optoelectronic properties of monolayer MoS2 via pressure, which has vital implications for enhanced device applications.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
American Chemical Society (ACS)
Journal:
Nano Letters
Issue Date:
14-Jan-2015
DOI:
10.1021/nl5036397
Type:
Article
ISSN:
15306984
Sponsors:
Research at The University of Texas at Austin was supported in by a Young Investigator Award (D.A.) from the Defense Threat Reduction Agency (DTRA), the Army Research Office (ARO), and the Southwest Academy of Nanoelectronics (SWAN) center sponsored by the Semiconductor Research Corporation (SRC). Research at Indian Institute of Science was supported by National Program on Micro and Smart Systems (NpMASS) PARC No. 1:22 and DST Nanomission. We would like to thank Megan Matheney for providing critical feedback. J.F.L. acknowledges supports from Energy Frontier Research in Extreme Environments (EFree), Center for High Pressure Science and Advanced Technology (HPSTAR), and the U.S. National Science Foundation Geophysics Program. L.J.L. acknowledges support from Academia Sinica Taiwan and KAUST, Saudi Arabia.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorNayak, Avinash P.en
dc.contributor.authorPandey, Tribhuwanen
dc.contributor.authorVoiry, Damienen
dc.contributor.authorLiu, Jinen
dc.contributor.authorMoran, Samuel T.en
dc.contributor.authorSharma, Ankiten
dc.contributor.authorTan, Chengen
dc.contributor.authorChen, Changhsiaoen
dc.contributor.authorLi, Lain-Jongen
dc.contributor.authorChhowalla, Manish U.en
dc.contributor.authorLin, Jungfuen
dc.contributor.authorSingh, Abhishek Kumaren
dc.contributor.authorAkinwande, Dejien
dc.date.accessioned2015-08-03T12:22:55Zen
dc.date.available2015-08-03T12:22:55Zen
dc.date.issued2015-01-14en
dc.identifier.issn15306984en
dc.identifier.doi10.1021/nl5036397en
dc.identifier.urihttp://hdl.handle.net/10754/564009en
dc.description.abstractControlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T′) and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory (DFT) calculations. The direct optical band gap of the monolayer 2H-MoS2 increases by 11.7% from 1.85 to 2.08 eV, which is the highest reported for a 2D transition metal dichalcogenide (TMD) material. DFT calculations reveal a subsequent decrease in the band gap with eventual metallization of the monolayer 2H-MoS2, an overall complex structure-property relation due to the rich band structure of MoS2. Remarkably, the metastable 1T′-MoS2 metallic state remains invariant with pressure, with the J2, A1g, and E2g modes becoming dominant at high pressures. This substantial reversible tunability of the electronic and vibrational properties of the MoS2 family can be extended to other 2D TMDs. These results present an important advance toward controlling the band structure and optoelectronic properties of monolayer MoS2 via pressure, which has vital implications for enhanced device applications.en
dc.description.sponsorshipResearch at The University of Texas at Austin was supported in by a Young Investigator Award (D.A.) from the Defense Threat Reduction Agency (DTRA), the Army Research Office (ARO), and the Southwest Academy of Nanoelectronics (SWAN) center sponsored by the Semiconductor Research Corporation (SRC). Research at Indian Institute of Science was supported by National Program on Micro and Smart Systems (NpMASS) PARC No. 1:22 and DST Nanomission. We would like to thank Megan Matheney for providing critical feedback. J.F.L. acknowledges supports from Energy Frontier Research in Extreme Environments (EFree), Center for High Pressure Science and Advanced Technology (HPSTAR), and the U.S. National Science Foundation Geophysics Program. L.J.L. acknowledges support from Academia Sinica Taiwan and KAUST, Saudi Arabia.en
dc.publisherAmerican Chemical Society (ACS)en
dc.subject2D Materialsen
dc.subjectDiamond Anvil Cellen
dc.subjectHydrostatic Pressureen
dc.subjectMoS2en
dc.subjectPhotoluminescenceen
dc.subjectPressure Engineeringen
dc.subjectStrainen
dc.subjectTransition Metal Dichalcogenideen
dc.titlePressure-dependent optical and vibrational properties of monolayer molybdenum disulfideen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalNano Lettersen
dc.contributor.institutionDepartment of Electrical and Computer Engineering, University of Texas at AustinAustin, TX, United Statesen
dc.contributor.institutionMaterials Research Center, Indian Institute of ScienceBangalore, Indiaen
dc.contributor.institutionDepartment of Materials Science and Engineering, Rutgers UniversityPiscataway Township, NJ, United Statesen
dc.contributor.institutionDepartment of Geological Sciences, University of Texas at AustinAustin, TX, United Statesen
dc.contributor.institutionCenter for High Pressure Science and Technology Advanced Research (HPSTAR)Shanghai, Chinaen
dc.contributor.institutionInstitute of Atomic and Molecular Sciences, No. 1, Roosevelt Rd.Taipei, Taiwanen
kaust.authorLi, Lain-Jongen
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