Density Functional Theory Study of Inducing Piezoelectric Response via Functionalization of a Sc2C Nanosheet: Implications for Energy Conversion and Storage

Khaled E. El-Kelany, Safwat Abdel-Azeim, Oliver Kühn, Ahmed Elzatahry, Mohamed F. Shibl*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Piezoelectricity is pivotal for applications in micro/nanoelectromechanical (MEMS/NEMS) systems. Inducing such a property into the two-dimensional Sc2CTT′ MXenes (where T and T′ are the functionalization atoms) via homogeneous and heterogeneous surface functionalization is explored. The functionalization atoms T and T′ located at the upper and lower surfaces, respectively, are identical in the case of homogeneous functionalization, while they differ in the case of heterogeneous functionalization. Upon T and T′ exchange, an additional reverse heterogeneous configuration is generated. The heterogeneous functionalization of Sc2CT2 induces extraordinary in-plane and out-of-plane piezoelectric effects owing to symmetry breaking. Interestingly, both heterogeneous and its reverse configurations show approximately identical geometrical, energetic, and even elastic properties, but rather different piezoelectric coefficients. The obtained piezoelectric effect is more than ten times larger than the experimentally measured piezoelectricity of a MoS2-monolayer. Our study suggests a way toward more efficient nanoscale piezoelectric devices based on the Sc2C MXenes for energy conversion and storage.

Original languageEnglish
Pages (from-to)14040-14048
Number of pages9
JournalACS Applied Nano Materials
Volume6
Issue number15
DOIs
StatePublished - 11 Aug 2023

Bibliographical note

Publisher Copyright:
© 2023 American Chemical Society.

Keywords

  • 2D nanomaterials
  • ScC MXene
  • heterogeneous functionalization
  • homogeneous functionalization
  • piezoelectricity

ASJC Scopus subject areas

  • General Materials Science

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