Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation
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 ±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.
- Research Organization:
- Pennsylvania State Univ., University Park, PA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- Grant/Contract Number:
- SC0018025
- OSTI ID:
- 1657296
- Journal Information:
- ACS Applied Nano Materials, Vol. 3, Issue 1; ISSN 2574-0970
- Publisher:
- American Chemical Society (ACS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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