Intrinsic vacancies in cubic-zirconia bulk and surface

Shen, Pei Jun; Ong, Khuong P.; Ding, Wei; Mao, Pei-Lin; Lu, Xiong Gang; Li, Chong He; Wu, Ping

doi:10.1016/j.jallcom.2010.07.108

Cited by 13 publications

(7 citation statements)

References 31 publications

(30 reference statements)

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“…The introduction of oxygen vacancies also impacts the electronic structure of the interface manifested through a shift of the Fermi level toward the CBM (mainly governed by zirconium) characteristic of n-type doping; the density of states also features the appearance of states with contributions from Zr and O atoms below the Fermi level, see Figure A,B. The presence and localization at 2.0 eV above the VBM of such localized states induced by the vacancies are consistent with what has already been theoretically reported for a neutral V O vacancy in the bulk and at the surface of zirconia. − Similar results were also reported for a single V O inside TiO 2 and related to the formation of Ti 3d states consecutive to a Ti 4+ → Ti 3+ reduction due to charge imbalance. A deeper analysis of the gap states reveals the same behavior here.…”

Section: Results and Discussionsupporting

confidence: 88%

“…The effect of vacancies has been investigated for structures, including oxygen vacancies (V O ), zirconium vacancies (V Zr ), and mixed vacancies (V O + V Zr ). Several studies have been reported for defect vacancies in the bulk and at surfaces of zirconia considering neutral, positive, or negative defect centers. − Since we expect charges to be ultimately neutralized in devices, we focus here on neutral vacancies only. The position of the vacancies inside the oxide was selected semirandomly by ensuring that no vacancies are localized at the interfacial area.…”

Section: Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

Cornil

Rivolta

Mercier

et al. 2020

ACS Appl. Mater. Interfaces

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Low-emissivity glasses rely on multistacked architectures with a thin silver layer sandwiched between oxide layers. The mechanical stability of the silver/oxide interfaces is a critical parameter that must be maximized. Here, we demonstrate by means of quantum-chemical calculations that a low work of adhesion at interfaces can be significantly increased via doping and by introducing vacancies in the oxide layer. For the sake of illustration, we focus on the ZrO2(111)/Ag(111) interface exhibiting a poor adhesion in the pristine state and quantify the impact of introducing n-type dopants or p-type dopants in ZrO2 and vacancies in oxygen atoms (nVO; with n = 1, 2, 4, 8, 10, 16), zirconium atoms (mVZr; with m = 1, 2, 4, 8), or both (nVO + mVZr; with m/n = 1:2, 1:4, 2:2, 2:4). In the case of doping, interfacial electron transfer promotes an increase in the work of adhesion, from initially 0.16 to ∼0.8 J m–2 (n-type) and ∼2.0 J m–2 (p-type) at 10% doping. A similar increase in the work of adhesion is obtained by introducing vacancies, e.g., VO [VZr] in the oxide layer yields a work of adhesion of ∼1.5–2.0 J m–2 at 10% vacancies. An increase is also observed when mixing VO and VZr vacancies in a nonstoichiometric ratio (nVO + mVZr; with 2n ≠ m), while a stoichiometric ratio of VO and VZr has no impact on the interfacial properties.

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Section: Results and Discussionsupporting

confidence: 88%

Section: Results and Discussionmentioning

confidence: 99%

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

Cornil

Rivolta

Mercier

et al. 2020

ACS Appl. Mater. Interfaces

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“…Since the charged state of the oxygen vacancy depends on the Fermi level energy (see Ref. 26), we considered both neutral and charged (+2) vacancies.…”

Section: Resultsmentioning

confidence: 99%

Ab initioinvestigation of defect formation at ZrO2-CeO2interfaces

et al. 2012

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The structural and electronic properties of low index (100) and (111) ZrO 2 -CeO 2 interfaces are analyzed on the basis of density functional theory calculations. The formation energy and relative stability of substitutional defects, oxygen vacancies, and vacancy-dopant complexes are investigated for the (100) orientation. By comparing these results with the ones obtained in bulk structures, we provide a possible explanation for the higher experimental ionic conductivity measured at the interface.

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“…В этом свете интерес представляет изучение атомной и электронной структуры вакансий и поливакансий кислорода в ZrO 2 в различных кристаллических фазах, которые возможно моделировать из первых принципов. Электронная структура вакансий кислорода в ZrO 2 моделировалась неоднократно [4][5][6][7][8][9]. Большей частью в этих работах используется стандарт-ная теория функционала плотности на основе приближения локальной плотности (LDA) или обобщенного градиентного приближения (GGA), которая существенно недооценивает значение ширины запрещенной зоны диэлектриков [4][5][6][7].…”

Section: Introductionunclassified

“…Очевидно, такой подход не способен дать корректного положения дефектных состояний в запрещeнной зоне. Кроме того, авторы ограничиваются моделированием одной из трeх кристаллических фаз ZrO 2 : кубической [6,7], тетрагональной [9] и моноклинной [4,5,8]…”

Section: Introductionunclassified

Моделирование атомной и электронной структуры вакансий и поливакансий кислорода в ZrO-=SUB=-2-=/SUB=-

Перевалов¹

2018

Физика Твердого Тела

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Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO_2 may act as both an electron trap and a hole one. An electron added to the ZrO_2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

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Intrinsic vacancies in cubic-zirconia bulk and surface

Cited by 13 publications

References 31 publications

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

Enhanced Adhesion Energy at Oxide/Ag Interfaces for Low-Emissivity Glasses: Theoretical Insight into Doping and Vacancy Effects

Ab initioinvestigation of defect formation at ZrO2-CeO2interfaces

Моделирование атомной и электронной структуры вакансий и поливакансий кислорода в ZrO-=SUB=-2-=/SUB=-

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