Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

Avinash P. Nayak; Tribhuwan Pandey; Damien Voiry; Jin Liu; Samuel T. Moran; Ankit Sharma; Cheng Tan; Changhsiao Chen; Lain-Jong Li; Manish U. Chhowalla; Jungfu Lin; Abhishek Kumar Singh; Deji Akinwande

doi:10.1021/nl5036397

Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

Avinash P. Nayak, Tribhuwan Pandey, Damien Voiry, Jin Liu, Samuel T. Moran, Ankit Sharma, Cheng Tan, Changhsiao Chen, Lain-Jong Li, Manish U. Chhowalla, Jungfu Lin, Abhishek Kumar Singh, Deji Akinwande

Research output: Contribution to journal › Article › peer-review

295 Scopus citations

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.

Original language	English (US)
Pages (from-to)	346-353
Number of pages	8
Journal	Nano Letters
Volume	15
Issue number	1
DOIs	https://doi.org/10.1021/nl5036397
State	Published - Dec 18 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

ASJC Scopus subject areas

Bioengineering
General Materials Science
General Chemistry
Mechanical Engineering
Condensed Matter Physics

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@article{bbf4030803144a7dba13ce9e424cabfd,

title = "Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide",

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.",

author = "Nayak, {Avinash P.} and Tribhuwan Pandey and Damien Voiry and Jin Liu and Moran, {Samuel T.} and Ankit Sharma and Cheng Tan and Changhsiao Chen and Lain-Jong Li and Chhowalla, {Manish U.} and Jungfu Lin and Singh, {Abhishek Kumar} and Deji Akinwande",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

year = "2014",

month = dec,

day = "18",

doi = "10.1021/nl5036397",

language = "English (US)",

volume = "15",

pages = "346--353",

journal = "Nano Letters",

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T1 - Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

AU - Nayak, Avinash P.

AU - Pandey, Tribhuwan

AU - Voiry, Damien

AU - Liu, Jin

AU - Moran, Samuel T.

AU - Sharma, Ankit

AU - Tan, Cheng

AU - Chen, Changhsiao

AU - Li, Lain-Jong

AU - Chhowalla, Manish U.

AU - Lin, Jungfu

AU - Singh, Abhishek Kumar

AU - Akinwande, Deji

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

PY - 2014/12/18

Y1 - 2014/12/18

N2 - 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.

AB - 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.

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UR - https://pubs.acs.org/doi/10.1021/nl5036397

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U2 - 10.1021/nl5036397

DO - 10.1021/nl5036397

M3 - Article

SN - 1530-6984

VL - 15

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EP - 353

JO - Nano Letters

JF - Nano Letters

IS - 1

ER -

Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

Abstract

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