The lead-free 0.5(Ba0.7Ca0.3)TiO3-0.5Ba(Ti0.8Zr0.2)O3 (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 Er-doping-induced vacancy concentration decreases for both the oxygen vacancies (Vo) and cation vacancies (Vc). 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. ©
CITATION STYLE
Liu, C., Wang, Q., Wu, X., Sa, B., Sun, H., Luo, L., … Sun, Z. (2019). Boosting Upconversion Photoluminescence and Multielectrical Properties via Er-Doping-Modulated Vacancy Control in Ba0.85Ca0.15Ti0.9Zr0.1O3. ACS Omega, 4(6), 11004–11013. https://doi.org/10.1021/acsomega.9b01391
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