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CO2 chemisorption on SrTiO3(001) surfaces is studied using ab initiocalculations in order to establish new chemical sensing mechanisms. We findthat CO2 adsorption opens the material band gap, however, while the adsorptionon the TiO2-terminated surface neutralizes surface states at the valence band(VB) maximum, CO2 on the SrO-terminated surfaces suppresses the conduction band(CB) minimum. For the TiO2-terminated surface, the effect is explained by thepassivation of dangling bonds, whereas for the SrO-terminated surface, thesuppression is caused by the surface relaxation. Modulation of the VB statesimplies a more direct change in charge distribution, and thus the inducedchange in band gap is more prominent at the TiO2 termination. Further, we showthat both CO2 adsorption energy and surface band gap are strongly dependent onCO2 coverage, suggesting that the observed effect can be utilized for sensingapplication in a wide range of CO2 concentrations.

Band Gap Modulation of SrTiO3 upon CO2 Adsorption