First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface

被引：24

作者：

Berger, Daniel ^{[1
,2
]}

Oberhofer, Harald ^{[1
,2
]}

Reuter, Karsten ^{[1
,2
,3
,4
]}

机构：

[1] Tech Univ Munich, Chair Theoret Chem, D-85747 Garching, Germany

[2] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany

[3] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94035 USA

[4] Stanford Univ, Stanford, CA 94035 USA

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 07期

基金：

美国国家科学基金会;

关键词：

TITANIUM-DIOXIDE; TIO2; DEFECTS; DENSITY; CRYSTALLINE; PRINCIPLES; CONSTANTS; ALIGNMENT; DYNAMICS; POLARONS;

D O I：

10.1103/PhysRevB.92.075308

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform full-potential screened-hybrid density-functional theory calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO2(110) surface. Solidstate (QM/MM) embedded-cluster calculations are employed to account for the strong TiO2 polarization response to the charged defect states. Similarly to the situation for the bulk O vacancy, the +2 charge state V-O(2+) is found to be energetically by far the most stable. Only for Fermi-level positions very close to the conduction band, small polarons may at best be trapped by the charged vacancy. The large decrease in the V-O(2+) formation energy with decreasing Fermi-level position indicates strongly enhanced surfaceOvacancy concentrations for p-doped samples.

引用

页数：11

共 73 条

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