Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study

doi:10.3390/ma11071238

	Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study
	Gul, Sahar Ramin 1,2; Khan, Matiullah 2,3; Zeng, Yi 2; Lin, Maohua 1; Wu, Bo 1; Tsai, Chi-Tay
刊名	MATERIALS
	2018
卷号	11 期号:7
关键词	ceria-zirconia solid solution thermal barrier coatings band structure optical response first principle
ISSN号	1996-1944
DOI	10.3390/ma11071238
英文摘要	Using first principle calculations, the effect of Ce with different doping concentrations in the network of Zirconium dioxide (ZrO2) is studied. The ZrO2 cell volume linearly increases with the increasing Ce doping concentration. The intrinsic band gap of ZrO2 of 5.70 eV reduces to 4.67 eV with the 2.08% Ce doping. In 4.16% cerium doped ZrO2, the valence band maximum and conduction band minimum come closer to each other, about 1.1 eV, compared to ZrO2. The maximum band gap reduction of ZrO2 is observed at 6.25% Ce doping concentration, having the value of 4.38 eV. No considerable shift in the band structure is found with further increase in the doping level. The photo-response of the ZrO2 is modulated with Ce insertion, and two distinct modifications are observed in the absorption coefficient: an imaginary part of the dielectric function and conductivity. A 2.08% Ce-doped ZrO2 modeled system reduces the intensities of peaks in the optical spectra while keeping the peaks of intrinsic ZrO2. However, the intrinsic peaks related to ZrO2 completely vanish in 4.16%, 6.25%, 8.33%, and 12.5% Ce doped ZrO2, and a new absorption hump is created.
学科主题	Materials Science, Multidisciplinary
出版者	MDPI
WOS记录号	WOS:000442117300189
资助机构	The authors acknowledge Financial support from National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, National Natural Science Foundation of China (51171046), Natural Science Foundation of Fujian Province (2018J01754), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708). ; The authors acknowledge Financial support from National Key R & D program of China (2018YFB0704402), International Partnership Program of Sciences (GJHZ1721), CAS key foundation for exploring scientific instrument (YJKYYQ20170041), Shanghai sailing program (18YF1427000), Shanghai foundation for new research methods (17142201500), Key Research Program of Frontier Science CAS, National Natural Science Foundation of China (51171046), Natural Science Foundation of Fujian Province (2018J01754), and Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University (STHJ-KF1708).
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24829]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Fujian Prov Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China 2.Fujian Prov Univ, Key Lab Ecomat Adv Technol, Fuzhou Univ, Fuzhou 350100, Fujian, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 4.KUST, Dept Phys, Kohat 26000, Pakistan 5.Florida Atlantic Univ, Dept Ocean & Mech Engn, Boca Raton, FL 33431 USA
推荐引用方式 GB/T 7714	Gul, Sahar Ramin,Khan, Matiullah,Zeng, Yi,et al. Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study[J]. MATERIALS,2018,11(7).
APA	Gul, Sahar Ramin,Khan, Matiullah,Zeng, Yi,Lin, Maohua,Wu, Bo,&Tsai, Chi-Tay.(2018).Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study.MATERIALS,11(7).
MLA	Gul, Sahar Ramin,et al."Electronic Band Structure Variations in the Ceria Doped Zirconia: A First Principles Study".MATERIALS 11.7(2018).