Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2019-12

AUTHORS

Hui Wang, Huihui Liu, Zeyu Zhang, Zihan Liu, Zhenlong Lv, Tongwei Li, Weiwei Ju, Haisheng Li, Xiaowu Cai, Han Han

ABSTRACT

Metal-free organic perovskite ferroelectric materials have been shown recently to have a number of attractive properties, including high spontaneous polarization and piezoelectric coefficients. In particular, slow evaporation of solutions containing organic amines, inorganic ammoniums, and dilute hydrohalogen acid has been shown to produce several attractive materials in the MDABCO-NH4-I3 family (MDABCO is N-methyl-N’-diazabicyclo[2,2,2] octonium). In the present work, we study by first-principles calculations the origin of polarizaiton, electronic density of state, piezoelectric response, and elastic properties of MDABCO-NH4-X3 (X = Cl, Br, I). We find that the dipole moments of the MDABCO and NH4 groups are negligible, and the large spontaneous polarization of MDABCO-NH4-I3 mainly results from MDABCO and NH4 being off-center relative to I ions. Although the piezoelectric response of organic materials is usually very weak, we observe large piezoelectric strain components, dx4 and dx5; the calculated dx5 is 119 pC/N for MDABCO-NH4-Cl3, 248 pC/N for MDABCO-NH4-Br3 and 178 pC/N for MDABCO-NH4-I3. The large value of dx5 is found to be closely related with the large value of elastic compliance tensor, s44. These results show that MDABCO-NH4-X3 metal-free organic perovskites have large piezoelectric response with soft elastic properties. More... »

PAGES

17

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41524-019-0157-4

DOI

http://dx.doi.org/10.1038/s41524-019-0157-4

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111950390


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267 https://www.grid.ac/institutes/grid.459171.f schema:alternateName Institute of Microelectronics
268 schema:name Institute of Microelectronics of Chinese Academy of Sciences, 100029, Beijing, China
269 rdf:type schema:Organization
 




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