Anisotropic correlation between the piezoelectricity and anion-polarizability difference in 2D phosphorene-type ternary GaXY (X = Se, Te; Y = F, Cl, Br, I) monolayers

Weizhen Chen, Huabing Yin, Shujuan Jiang, Siyuan Liu, Xiaoyu Xu, Bing Wang, Chuanyi Jia, Guang Ping Zheng

Research output: Journal article publicationJournal articleAcademic researchpeer-review

2 Citations (Scopus)


Abstract: Inspired by the typical two-dimensional (2D) black-phosphorene-type structure with mm2 point-group symmetry, the structural stability, electronic structure, and intrinsic piezoelectricity of 2D ternary GaXY (X = Se and Te; Y = Cl, Br, and I) monolayers are systematically studied by the first-principles density functional theory. Our calculations show that these ternary monolayer compounds exhibit desirable dynamical and thermal stabilities and a large variety of bandgaps. The calculated piezoelectric coefficients d11 is as large as 15.57 pm/V for GaTeF, and the largest d12 reaches to 3.78 pm/V for GaSeI. It is worth noting that the eij and dij coefficients of GaXY monolayers display anisotropic periodic trends with respect to the constituent elements, which could be interpreted by a linear correlation between the piezoelectric coefficients and the differences in anionic polarizabilities αXorαY. It is found that d11 of GaXY monolayers is directly proportional to (αX- αY) , while d12 is inversely proportional to (αX- αY). Such anisotropic correlation could be applicable to elucidate the origin of the piezoelectricity in other 2D ternary compounds. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Pages (from-to)8024-8036
Number of pages13
JournalJournal of Materials Science
Issue number13
Publication statusPublished - May 2021

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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