Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials

Michael N. Blonsky, Houlong L. Zhuang, Arunima K. Singh, Richard G. Hennig

Research output: Contribution to journalArticle

117 Citations (Scopus)

Abstract

Two-dimensional (2D) materials present many unique materials concepts, including material properties that sometimes differ dramatically from those of their bulk counterparts. One of these properties, piezoelectricity, is important for micro- and nanoelectromechanical systems applications. Using symmetry analysis, we determine the independent piezoelectric coefficients for four groups of predicted and synthesized 2D materials. We calculate with density-functional perturbation theory the stiffness and piezoelectric tensors of these materials. We determine the in-plane piezoelectric coefficient d11 for 37 materials within the families of 2D metal dichalcogenides, metal oxides, and III-V semiconductor materials. A majority of the structures, including CrSe2, CrTe2, CaO, CdO, ZnO, and InN, have d11 coefficients greater than 5 pm/V, a typical value for bulk piezoelectric materials. Our symmetry analysis shows that buckled 2D materials exhibit an out-of-plane coefficient d31. We find that d31 for 8 III-V semiconductors ranges from 0.02 to 0.6 pm/V. From statistical analysis, we identify correlations between the piezoelectric coefficients and the electronic and structural properties of the 2D materials that elucidate the origin of the piezoelectricity. Among the 37 2D materials, CdO, ZnO, and CrTe2 stand out for their combination of large piezoelectric coefficient and low formation energy and are recommended for experimental exploration.

Original languageEnglish (US)
Pages (from-to)9885-9891
Number of pages7
JournalACS Nano
Volume9
Issue number10
DOIs
StatePublished - Oct 27 2015
Externally publishedYes

Fingerprint

piezoelectricity
Piezoelectricity
coefficients
predictions
Metals
symmetry
energy of formation
NEMS
statistical analysis
metal oxides
Piezoelectric materials
stiffness
perturbation theory
Electronic properties
tensors
Oxides
MEMS
Tensors
Structural properties
Materials properties

Keywords

  • 2D materials
  • density-functional theory
  • electronic and structural properties
  • group III-V compounds
  • group-II oxides
  • metal dichalcogenides
  • piezoelectricity

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials. / Blonsky, Michael N.; Zhuang, Houlong L.; Singh, Arunima K.; Hennig, Richard G.

In: ACS Nano, Vol. 9, No. 10, 27.10.2015, p. 9885-9891.

Research output: Contribution to journalArticle

Blonsky, Michael N. ; Zhuang, Houlong L. ; Singh, Arunima K. ; Hennig, Richard G. / Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials. In: ACS Nano. 2015 ; Vol. 9, No. 10. pp. 9885-9891.
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