Deciphering the atomistic mechanism underlying highly tunable piezoelectric properties in perovskite ferroelectrics via transition metal doping

Peng Tan, Xiaolin Huang, Yu Wang, Bohan Xing, Jiajie Zhang, Chengpeng Hu, Xiangda Meng, Xiaodong Xu, Danyang Li, Xianjie Wang, Xin Zhou, Nan Zhang, Qisheng Wang, Fei Li (), Shujun Zhang () and Hao Tian ()
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Peng Tan: Harbin Institute of Technology
Xiaolin Huang: Harbin Institute of Technology
Yu Wang: Harbin Institute of Technology
Bohan Xing: Harbin Institute of Technology
Jiajie Zhang: Xi’an Jiaotong University
Chengpeng Hu: Harbin Institute of Technology
Xiangda Meng: Harbin Institute of Technology
Xiaodong Xu: Harbin Institute of Technology
Danyang Li: Harbin Institute of Technology
Xianjie Wang: Harbin Institute of Technology
Xin Zhou: Harbin Institute of Technology
Nan Zhang: Xi’an Jiaotong University
Qisheng Wang: Chinese Academy of Sciences
Fei Li: Xi’an Jiaotong University
Shujun Zhang: University of Wollongong
Hao Tian: Harbin Institute of Technology

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract Piezoelectricity, a fundamental property of perovskite ferroelectrics, endows the materials at the heart of electromechanical systems spanning from macro to micro/nano scales. Defect engineering strategies, particularly involving heterovalent trace impurities and derived vacancies, hold great potential for adjusting piezoelectric performance. Despite the prevalent use of defect engineering for modification, a comprehensive understanding of the specific features that positively impact material properties is still lacking, this knowledge gap impedes the advancement of a universally applicable defect selection and design strategy. In this work, we select perovskite KTa1−xNbxO3 single crystals with orthorhombic phase as the matrix and introduce Fe and Mn elements, which are commonly used in “hard” ferroelectrics as dopants. We investigate how transition-metal doping modifies piezoelectric properties from the perspective of intrinsic polarization behaviors. Interestingly, despite both being doped into the B-site as an acceptor, Mn doping enhances the local structural heterogeneity, greatly bolstering the piezoelectric coefficient beyond 1000 pC/N, whereas Fe doping tends to stabilize the polarization, leading to a substantial improvement in the mechanical quality factor up to 700. This work deciphers the diverse impacts of transition metal impurities on regulating polarization structures and modifying piezoelectric properties, providing a good paradigm for strategically designing perovskite ferroelectrics.

Date: 2024
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DOI: 10.1038/s41467-024-54842-6

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