Journal
ACS OMEGA
Volume 4, Issue 6, Pages 11004-11013Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.9b01391
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Funding
- National Key Research and Development Program of China [2017YFB0701700]
- National Natural Science Foundation of China [51602055, 61504028]
- Key Laboratory of Ecomaterials Advanced Technology (Fuzhou University), Fujian Province University [STHJ-KF1712]
- Qishan Scholar Scientific Research Startup Project of Fuzhou University [XRC-1626]
- Testing Funding of Fuzhou University [2017T004]
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The lead-free 0.5(Ba0.7Ca0.3)TiO -0.5Ba(Ti0.8Zr0.2)O-3 (BCTZ) ceramics with Er doping have shown good upconversion photoluminescence (PL) and desirable optical temperature sensing properties. To bridge a relationship between the structure/intrinsic defects and properties of rare-earth-doped ferroelectrics, we designed and fabricated a series of BCTZ ceramics doped with 1 mol % Er3+ by combining the first-principles calculations and experimental measurements. Theoretically, we discovered that Er can occupy both A sites (i.e., replacing Ba or Ca) and B sites (i.e., replacing Ti or Zr) in the BCTZ lattice and highlighted that the Erdoping-induced vacancy concentration decreases for both the oxygen vacancies (V-o) and cation vacancies (VD. Experimentally, the enhanced PL performance and the dielectric, ferroelectric, and piezoelectric properties of the Er-doped BCTZ ceramics have been observed. Finally, the physical origin of Er-induced property enhancement in BCTZ has been elaborated according to the charge density and chemical bonding analysis. These results open up a path to investigate the effects of site substitution and vacancies on optoelectronic properties of multifunctional rare-earth-doped ferroelectrics.
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