期刊
ACS NANO
卷 9, 期 10, 页码 9885-9891出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.5b03394
关键词
piezoelectricity; 2D materials; density-functional theory; electronic and structural properties; metal dichalcogenides; group-II oxides; group III-V compounds
类别
资金
- NSF [DMR-1056587, ACI-1440547]
- Texas Advanced Computing Center [TG-DMR050028N]
- National Science Foundation [ACI-1053575]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1440547] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1542776] Funding Source: National Science Foundation
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 d(11) 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 d(11) coefficients greater than 5 pm/V, a typical value for bulk piezoelectric materials. Our symmetry analysis shows that buckled 20 materials exhibit an out-of-plane coefficient d(31). We find that d(31) 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 20 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.
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