Details

Autor(en) / Beteiligte

• Liu, Guokui
• Chen, Tingwei
• Liu, Xiaobiao
• Jin, Fan
• Yuan, Shiling
• Ma, Yuchen

Titel

Electronic structures of rutile (011)(2 × 1) surfaces: A many-body perturbation theory study

Ist Teil von

• The Journal of chemical physics, 2017-03, Vol.146 (12), p.124702-124702

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2017

Quelle

AIP Journals

Beschreibungen/Notizen

• Using the GW method within many-body perturbation theory, we investigate the electronic properties of the rutile (011) surfaces with different reconstruction patterns. We find that keeping the Ti:O ratio on the reconstructed surface to 1:2 enlarges the bandgap of the rutile (011) surface to ca. 4.0 eV. Increasing the content of O atoms in the surface can turn rutile into a semi-metal. For some surfaces, it is important to apply self-consistent GW calculation to get the correct charge distributions for the frontier orbitals, which are relevant to the photocatalytic behavior of TiO2.