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Title: Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation

Abstract

Two-dimensional transition metal chalcogenides (2D TMCs) are known for their wide range of bandgaps, flexibility, and high strength. Recent synthesis and data mining efforts indicate that 56 2D TMCs have low exfoliation energies and are relatively stable in monolayer form. Under epitaxial strain, we predict using density functional theory (DFT) calculations that the majority of these 2D TMCs can accommodate Β±10% strain without breaking their crystal symmetry. The elastic and piezoelectric tensors indicate that 22 of 56 candidates are piezoelectric, and we derive their in-plane piezoelectric coefficient d11. The epitaxial strain is further predicted to enhance the d11 by over 100% at 10% tensile epitaxial strain for most of these piezoelectric 2D TMCs. ReSe2 at pristine state and Au2Se2 at +5% epitaxial strain are predicted to obtain the extreme d11 coefficients at -120 and 326 pm/V, respectively. Lastly, these findings have implications for the use of high-performance 2D piezoelectric materials in devices.

Authors:
ORCiD logo [1];  [1]
  1. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1657296
Grant/Contract Number:  
SC0018025
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Nano Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2574-0970
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; epitaxial strain; transition metal chalcogenides; piezoelectricity; density functional theory; 2D materials

Citation Formats

Lu, Yanfu, and Sinnott, Susan B. Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation. United States: N. p., 2019. Web. https://doi.org/10.1021/acsanm.9b02021.
Lu, Yanfu, & Sinnott, Susan B. Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation. United States. https://doi.org/10.1021/acsanm.9b02021
Lu, Yanfu, and Sinnott, Susan B. Thu . "Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation". United States. https://doi.org/10.1021/acsanm.9b02021. https://www.osti.gov/servlets/purl/1657296.
@article{osti_1657296,
title = {Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation},
author = {Lu, Yanfu and Sinnott, Susan B.},
abstractNote = {Two-dimensional transition metal chalcogenides (2D TMCs) are known for their wide range of bandgaps, flexibility, and high strength. Recent synthesis and data mining efforts indicate that 56 2D TMCs have low exfoliation energies and are relatively stable in monolayer form. Under epitaxial strain, we predict using density functional theory (DFT) calculations that the majority of these 2D TMCs can accommodate Β±10% strain without breaking their crystal symmetry. The elastic and piezoelectric tensors indicate that 22 of 56 candidates are piezoelectric, and we derive their in-plane piezoelectric coefficient d11. The epitaxial strain is further predicted to enhance the d11 by over 100% at 10% tensile epitaxial strain for most of these piezoelectric 2D TMCs. ReSe2 at pristine state and Au2Se2 at +5% epitaxial strain are predicted to obtain the extreme d11 coefficients at -120 and 326 pm/V, respectively. Lastly, these findings have implications for the use of high-performance 2D piezoelectric materials in devices.},
doi = {10.1021/acsanm.9b02021},
journal = {ACS Applied Nano Materials},
number = 1,
volume = 3,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: The top and side view of 2D transition metal chalcogenides. (A)-(F) are the crystal structures of $𝑃\bar{3}π‘š$1 (1T), $𝑃\bar{6}π‘š$2 (2H), 𝑃4/π‘›π‘šπ‘š, 𝑃21/𝑐, π‘ƒπ‘šπ‘›21, π‘ƒπ‘š, respectively.

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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.