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Strain Modulated Electronic, Mechanical, and Optical Properties of the Monolayer PdS2, PdSe2, and PtSe2 for Tunable Devices

Shuo Deng, Lijie Li Orcid Logo, Yan Zhang

ACS Applied Nano Materials, Volume: 1, Issue: 4, Pages: 1932 - 1939

Swansea University Author: Lijie Li Orcid Logo

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DOI (Published version): 10.1021/acsanm.8b00363

Abstract

We study the electronic, mechanical and optical properties of the monolayer PdS2, PdSe2 and PtSe2 under mechanical strains of various magnitudes and directions. It is found that the band structures of these materials are more sensitive to biaxial strains. Moreover, the Young’s modulus of all three m...

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Published in: ACS Applied Nano Materials
ISSN: 2574-0970 2574-0970
Published: 2018
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URI: https://cronfa.swan.ac.uk/Record/cronfa39415
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Abstract: We study the electronic, mechanical and optical properties of the monolayer PdS2, PdSe2 and PtSe2 under mechanical strains of various magnitudes and directions. It is found that the band structures of these materials are more sensitive to biaxial strains. Moreover, the Young’s modulus of all three materials are calculated in the a and b directions. Simulation results show the Young's modulus of monolayer PdS2, PdSe2 and PtSe2 are 116.4GPa, 58.5GPa and 115.9GPa in the a direction and 166.5GPa, 123.6GPa and 117.7GPa in the b direction. We analyze the peak shift of the real (ϵ1) and imaginary (ϵ2) parts of the complex dielectric constants for these three materials. We found that the peak of the complex dielectric constant red-shifts towards lower energy and ϵ1 (0) monotonously increase with the compressive and tensile strains increase. Among these three materials, PdS2 exhibits excellent electronic and optical tunability under tensile strains, for example the peak wavelength of the imaginary dielectric constant can be adjusted from 2eV to 1eV when the strain varies from 0% to 10%, leading to approximately 5% red-shift in wavelength per 1% mechanical tensile strain. It has been found that these monolayer materials exhibit excellent electronic and optical tunability under tensile strains, which has potential applications in tunable nanoelectromechanical devices.
College: Faculty of Science and Engineering
Issue: 4
Start Page: 1932
End Page: 1939