Structural, electronic and optical properties of non-compensated and compensated models of yttrium stabilized zirconia

doi:10.1088/2053-1591/aa9bfa

	Structural, electronic and optical properties of non-compensated and compensated models of yttrium stabilized zirconia
	Gul, Sahar Ramin 1; Khan, Matiullah 1,2; Yi, Zeng 1; Wu, Bo
刊名	MATERIALS RESEARCH EXPRESS
	2017
卷号	4 期号:12
ISSN号	2053-1591
DOI	10.1088/2053-1591/aa9bfa
英文摘要	Calculations based on density functional theory (DFT) are performed to reveal the interplay between the yttrium dopant and oxygen vacancy in the structure of zirconia. Non-compensated and compensated yttrium stabilized zirconia (YSZ) systems are introduced. Oxygen deficient ZrO2 models are also simulated to investigate the influence of oxygen vacancy on the structure and optoelectronic properties of the system. Comparing the structure of different models, the compensated YSZ systems provided better structure stability. Charge compensation is very crucial for stabilizing the structure of ZrO2. Different compensated YSZ models are introduced and their structural, electronic and optical properties are compared. The compensated YSZ system having two Y3+ atoms at Zr4+ sites along with one oxygen vacancy (named as Zr(14)Y2O(31)) provided very clear band gap. Very slight change in the optical response of Zr(14)Y2O(31) is found compared to pure zirconia. It is concluded that not only yttrium dopant nor oxygen vacancy is only responsible for the structure stability of ZrO2. The synergistic effect due to yttrium dopant and oxygen vacancy leads to the improved stability, suitable band structure and non-modified optical response of zirconia.
WOS记录号	WOS:000417566300004
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/26623]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Fuzhou Univ, Coll Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Fujian, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine M, Shanghai 200050, Peoples R China 3.KUST, Dept Phys, Kohat 26000, Pakistan
推荐引用方式 GB/T 7714	Gul, Sahar Ramin,Khan, Matiullah,Yi, Zeng,et al. Structural, electronic and optical properties of non-compensated and compensated models of yttrium stabilized zirconia[J]. MATERIALS RESEARCH EXPRESS,2017,4(12).
APA	Gul, Sahar Ramin,Khan, Matiullah,Yi, Zeng,&Wu, Bo.(2017).Structural, electronic and optical properties of non-compensated and compensated models of yttrium stabilized zirconia.MATERIALS RESEARCH EXPRESS,4(12).
MLA	Gul, Sahar Ramin,et al."Structural, electronic and optical properties of non-compensated and compensated models of yttrium stabilized zirconia".MATERIALS RESEARCH EXPRESS 4.12(2017).