Prediction of strong piezoelectricity in 3R-MoS2 multilayer structures

We present the first calculation of piezoelectric constants of 3R-MoS2 which is one of three known polytypes of MoS2. We demonstrate that the 3R-MoS2 structure with 5 layers has the highest reported piezoelectric constant of all MoS2 multilayer structures. The maximum piezoelectric constant is appro...

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Bibliographic Details
Published inNano energy Vol. 56; pp. 512 - 515
Main Authors Dan Tan, Willatzen, Morten, Wang, Zhong Lin
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.02.2019
Subjects
3R-MoS2
Molecular dynamics
Multilayers
Piezoelectric coefficient
Molecular dynamics
Multilayers
Piezoelectric coefficient
3R-MoS2
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Summary:We present the first calculation of piezoelectric constants of 3R-MoS2 which is one of three known polytypes of MoS2. We demonstrate that the 3R-MoS2 structure with 5 layers has the highest reported piezoelectric constant of all MoS2 multilayer structures. The maximum piezoelectric constant is approximately 13% above the monolayer value. Also 3R-MoS2 structures with 4 and 6 layers have a larger piezoelectric coefficient compared to monolayer MoS2. Results are obtained using the molecular dynamics computational package LAMMPS subject to room temperature simulations. Our results indicate strong potential for multilayer 3R-MoS2 structures in nanosensor and nanogenerator applications. [Display omitted] •2D materials represent an exotic platform to functionalize novel properties and application.•Strong piezoelectricity in 3R-MoS2, one of three polytypes of molybdenum disulfide, is discovered using molecular dynamics.
ISSN:2211-2855
DOI:10.1016/j.nanoen.2018.11.073