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Band Gap Modulation of SrTiO3 upon CO2 Adsorption


CO2 chemisorption on SrTiO3(001) surfaces is studied using ab initio calculations in order to establish new chemical sensing mechanisms. We find that CO2 adsorption opens the material band gap, however, while the adsorption on the TiO2 terminated surface neutralizes surface states at the valence band (VB) maximum, CO2 on the SrO terminated surfaces suppresses the conduction band (CB). For the TiO2 terminated surface, the effect is explained by the passivation of dangling bonds, whereas for the SrO terminated surface, the suppression is caused by the surface relaxation. Modulating the VB states implies a more direct change in charge distribution, and thus the induced change in band gap is more prominent at the TiO2 termination. Further, we show that both CO2 adsorption energy and surface band gap are strongly dependent on CO2 coverage, suggesting that the observed effect can be utilized for sensing application in a wide range of CO2 concentrations.

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Publication details

The article was received on 07 Mar 2017, accepted on 15 May 2017 and first published on 15 May 2017

Article type: Paper
DOI: 10.1039/C7CP01462G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Band Gap Modulation of SrTiO3 upon CO2 Adsorption

    K. Sopiha, O. I. Malyi, C. Persson and P. Wu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01462G

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