Supporting Information. Enhanced energy storage density and high efficiency of lead-free
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1 Supporting Information Enhanced energy storage density and high efficiency of lead-free CaTiO 3 -BiScO 3 dielectric ceramics Bingcheng Luo 1, Xiaohui Wang 1*, Enke Tian 2, Hongzhou Song 3, Hongxian Wang 1, Longtu Li 1* 1 State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing , PR China 2 School of Science, China University of Geosciences, Beijing , P. R. China 3 Institute of Applied Physics and Computational Mathematics, Beijing , PR China * wxh@tsinghua.edu.cn * llt-dms@mail.tsinghua.edu.cn S-1
2 Figure S1 Grain size distribution counted from the SEM images of 0.9CaTiO 3-0.1BiScO 3 ceramics Figure S2 Relaxed structure of CaTiO 3 -BiScO 3 lattice. S-2
3 Figure S3 Comparison dielectric breakdown strength, energy storage density and energy storage efficiency of different lead-free dielectric ceramics. S-3
4 Table S1 Specific results of dielectric breakdown strength, energy storage density and energy storage efficiency of different lead-free dielectric ceramics. Number Lead-free dielectric ceramics for energy storage Energy storage efficiency Dielectric breakdown strength (kv/cm) Energy storage density (J/cm 3 ) 1a 0.9CaTiO 3-0.1BiScO 3, this work b 0.95CaTiO BiScO 3, this work c 0.8CaTiO 3-0.2BiScO 3, this work d 0.7CaTiO 3-0.3BiScO 3, this work BaTiO BiYbO Core-shell BaTiO BaTiO Bi(Zn 2/3 Nb 1/3 )O BaTiO 3 coated with Al 2 O 3 and SiO Ba 0.4 Sr 0.6 TiO 3 -based ceramics BaTiO Bi(Mg 2/3 Nb 1/3 )O (Ba 0.4 Sr 0.6 )TiO BiFeO 3 -BaTiO 3 -Ba(Mg 1/3 Nb 2/3 )O BaTiO Bi(Mg 2/3 Nb 1/3 )O Ba(Zr 0.2 Ti 0.8 )O 3 -(Ba 0.85 Ca 0.15 )TiO (K 0.5 Na 0.5 )NbO Sr(Sc 0.5 Nb 0.5 )O wt%ba 0.4 Sr 0.6 TiO 3-5 wt% MgO composite SiO 2 -coated BaTiO Bi(Mg 1/2 Ti 1/2 )O (Na 1/2 Bi 1/2 )TiO Bi(Mg 1/2 Ti 1/2 )O (Na 1/2 Bi 1/2 )TiO (Na 0.5 Bi 0.5 )TiO KNbO [(0.92Na 0.5 Bi 0.5 )TiO BaTiO 3 ] NaNbO (0.94(Na 1/2 Bi 1/2 )TiO BaTiO 3 ) KNbO S-4
5 Table S2 Static dielectric tensor of CaTiO 3 and CaTiO 3 -BiScO 3 from density functional perturbation theory. Static dielectric tensor CaTiO 3 CaTiO 3 -BiScO 3 κ κ κ κ κ κ S-5
6 Table S3 Calculated Born effective charge tensors of CaTiO 3 -BiScO 3 lattice in unit e. The different ions with the number 1~40 were corresponding to the different position shown in Figure S2 Ions X Y Z Ions X Y Z O1 O2 O3 O4 O5 O6 O7 O8 O O O O O O O O S-6
7 O9 O10 O O O21 O22 O23 O24 Ti1 Ti2 Ti3 Ti4 Ti5 Ti Ca Ca Ca Ca Ca Ca Ca Bi S-7
8 Ti Sc References (1) Shen, Z.; Wang, X.; Luo, B.; Li, L. BaTiO3-BiYbO3 Perovskite Materials for Energy Storage Applications. J. Mater. Chem. A 2015, 3 (35), (2) Wu, L.; Wang, X.; Li, L. Core-Shell BaTiO3@BiScO3 Particles for Local Graded Dielectric Ceramics with Enhanced Temperature Stability and Energy Storage Capability. J. Alloys Compd. 2016, 688, (3) Wu, L.; Wang, X.; Li, L. Lead-Free BaTiO3-Bi(Zn2/3Nb1/3)O3 Weakly Coupled Relaxor Ferroelectric Materials for Energy Storage. RSC Adv. 2016, 6 (17), (4) Liu, B.; Wang, X.; Zhao, Q.; Li, L. Improved Energy Storage Properties of Fine- Crystalline BaTiO3 Ceramics by Coating Powders with Al2O3 and SiO2. J. Am. Ceram. Soc. 2015, 98 (8), (5) Liu, B.; Wang, X.; Zhang, R.; Li, L. Energy Storage Properties of Ultra Fine- Grained Ba0.4Sr0.6TiO3-Based Ceramics Sintered at Low Temperature. J. Alloys Compd. 2017, 691, (6) Wang, T.; Jin, L.; Li, C.; Hu, Q.; Wei, X. Relaxor Ferroelectric BaTiO3- Bi(Mg2/3Nb1/3)O3 Ceramics for Energy Storage Application. J. Am. Ceram. Soc. 2014, 98 (2), (7) Song, Z.; Zhang, S.; Liu, H.; Hao, H.; Cao, M.; Li, Q.; Wang, Q.; Yao, Z.; Wang, Z.; Lanagan, M. T. Improved Energy Storage Properties Accompanied by Enhanced Interface Polarization in Annealed Microwave-Sintered BST. J. Am. Ceram. Soc. 2015, 98 (10), (8) Zheng, D.; Zuo, R.; Zhang, D.; Li, Y. Novel BiFeO3 BaTiO3 Ba(Mg1/3Nb2/3)O3 Lead-Free Relaxor Ferroelectric Ceramics for Energy-Storage Capacitors. J. Am. Ceram. Soc. 2015, 98 (9), (9) Hu, Q.; Jin, L.; Wang, T.; Li, C.; Xing, Z.; Wei, X. Dielectric and Temperature S-8
9 Stable Energy Storage Properties of 0.88BaTiO3 0.12Bi(Mg1/2Ti1/2)O3 Bulk Ceramics. J. Alloys Compd. 2015, 640, (10) Puli, V. S.; Pradhan, D. K.; Chrisey, D. B.; Tomozawa, M.; Sharma, G. L.; Scott, J. F.; Katiyar, R. S. Structure, Dielectric, Ferroelectric, and Energy Density Properties of (1 x)bzt xbct Ceramic Capacitors for Energy Storage Applications. J. Mater. Sci. 2013, 48 (5), (11) Qu, B.; Du, H.; Yang, Z. Lead-Free Relaxor Ferroelectric Ceramics with High Optical Transparency and Energy Storage Ability. J. Mater. Chem. C 2016, 4 (9), (12) Huang, Y. H.; Wu, Y. J.; Qiu, W. J.; Li, J.; Chen, X. M. Enhanced Energy Storage Density of Ba0.4Sr0.6TiO3 MgO Composite Prepared by Spark Plasma Sintering. J. Eur. Ceram. Soc. 2015, 35 (5), (13) Zhang, Y.; Cao, M.; Yao, Z.; Wang, Z.; Song, Z.; Ullah, A.; Hao, H.; Liu, H. Effects of Silica Coating on the Microstructures and Energy Storage Properties of BaTiO3 Ceramics. Mater. Res. Bull. 2015, 67, (14) Chen, P.; Chu, B. Improvement of Dielectric and Energy Storage Properties in Bi(Mg1/2Ti1/2)O3-Modified (Na1/2Bi1/2)0.92Ba0.08TiO3 Ceramics. J. Eur. Ceram. Soc. 2016, 36 (1), (15) Luo, L.; Wang, B.; Jiang, X.; Li, W. Energy Storage Properties of (1 x)(bi0.5na0.5)tio3 xknbo3 Lead-Free Ceramics. J. Mater. Sci. 2014, 49 (4), (16) Xu, Q.; Li, T.; Hao, H.; Zhang, S.; Wang, Z.; Cao, M.; Yao, Z.; Liu, H. Enhanced Energy Storage Properties of NaNbO3 Modified Bi0.5Na0.5TiO3 Based Ceramics. J. Eur. Ceram. Soc. 2015, 35 (2), (17) Wang, B.; Luo, L.; Jiang, X.; Li, W.; Chen, H. Energy-Storage Properties of (1 x)bi0.47na0.47ba0.06tio3 xknbo3 Lead-Free Ceramics. J. Alloys Compd. 2014, 585, S-9
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