A Periodic Density Functional Theory Investigation of Interaction of Photoactive 5-Amino Tetrazol with TiO2 Anatase (101) Surface

The plane-wave function method, based on density functional theory, has been used tocalculate the adsorption, electronic band structures and optical absorption spectra of molecularand dissociative 5-aminotetrazol adsorbed on TiO2 anatase (101) surface. The obtained electronicstructures of anatase (101) surface are similar with the previous theoretical works for anatasebulk. Our calculations reveal that one type of molecular 5-aminotetrazol adsorption on (101)surface almost has no effect on the anatase optical absorption threshold; while another type ofmolecular adsorption and several dissociative adsorptions on (101) surface could lead to largered shifts of the threshold. The dissociative adsorption at the defect site of (101) surface is alsoexamined, and causes the strongest light absorption in the visible region. It is very important forthe understanding and further development of photovoltaic materials that are active under visiblelight.

Keywords:

Anatase Titanium Dioxide , Tetrazole , Density Functional Theory , Adsorption