Calculation of TiO2 Surface and Subsurface Oxygen Vacancy by the Screened Exchange Functional,The Journal of Physical Chemistry C

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Calculation of TiO2 Surface and Subsurface Oxygen Vacancy by the Screened Exchange Functional
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2015-07-31 00:00:00 , DOI: 10.1021/acs.jpcc.5b02430
Hongfei Li ₁ , Yuzheng Guo ₁ , John Robertson ₁

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The formation energies of oxygen vacancies at different surface and subsurface sites of anatase (101), anatase (001), and rutile (110) surfaces are calculated by the screened-exchange (sX) hybrid functional method. Our results show that the oxygen vacancy is more stable on the surface than subsurface for rutile (110), while it is a more stable subsurface than on the surface for anatase surfaces. These results are similar to those found by simple density functional theory, but now the sX hybrid functional gives the correct defect localizations. The defects introduce a gap state near the conduction band edge. For the most stable oxygen vacancy site at each TiO₂ surface, the +2 charge state dominates over a wide range of Fermi energies.

中文翻译：

通过筛选交换函数计算TiO ₂表面和亚表面氧空位

通过筛选交换（sX）混合功能方法计算了锐钛矿（101），锐钛矿（001）和金红石（110）表面的不同表面和亚表面下氧空位的形成能。我们的结果表明，对于金红石（110），表面上的氧空位比其下表面更稳定，而对于锐钛矿表面，其氧空位比其下表面更稳定。这些结果与简单密度泛函理论发现的结果相似，但是现在sX混合泛函给出了正确的缺陷定位。缺陷在导带边缘附近引入间隙状态。对于每个TiO ₂表面上最稳定的氧空位，+ 2电荷态在很大的费米能范围内占主导地位。

更新日期：2015-07-31

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