Interplay between gadolinium dopants and oxygen vacancies in HfO 2: A density functional theory plus Hubbard U investigation

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	Interplay between gadolinium dopants and oxygen vacancies in HfO 2: A density functional theory plus Hubbard U investigation
	Zhang, Wei ; Hou, Z.F. ; Hou ZF(侯柱锋)
刊名	http://dx.doi.org/10.1063/1.4869539
	2014
关键词	Calculations Coordination reactions Defects Doping (additives) Gadolinium Hafnium Hafnium oxides Photoluminescence
英文摘要	The influence of gadolinium (Gd) doping on the oxygen vacancy (V O) in monoclinic HfO2 have been studied by the first-principles calculations within the spin-polarized generalized gradient approximation plus Hubbard U approach. It is found that the Gd dopant and V O show strong attractive interaction, resulting in a cooperative effect that the substitution of Gd for Hf (GdHf) would increase the probability of oxygen vacancies generation and vice versa. The GdHf is more energetically favorable to be next to the vacancy site of a three-coordinated oxygen (O3), forming a complex defect GdHf + V O. A single GdHf acts a hole donor and passivates the defect states of VO. Our results suggest that the decrease of the VO-related defect states observed in the photoluminescence spectra of Gd-HfO2 is because Gd doping passivates the defect states of V O, rather than caused by decrease of VO concentration. Our findings would clarify the debate about the influence of Gd doping on the oxygen vacancies in HfO2. ? 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/92206]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zhang, Wei,Hou, Z.F.,Hou ZF. Interplay between gadolinium dopants and oxygen vacancies in HfO 2: A density functional theory plus Hubbard U investigation[J]. http://dx.doi.org/10.1063/1.4869539,2014.
APA	Zhang, Wei,Hou, Z.F.,&侯柱锋.(2014).Interplay between gadolinium dopants and oxygen vacancies in HfO 2: A density functional theory plus Hubbard U investigation.http://dx.doi.org/10.1063/1.4869539.
MLA	Zhang, Wei,et al."Interplay between gadolinium dopants and oxygen vacancies in HfO 2: A density functional theory plus Hubbard U investigation".http://dx.doi.org/10.1063/1.4869539 (2014).