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By using first-principles approach, the interaction of CO${_2}$ with (001)surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) isstudied in detail. We show that CO${_2}$ adsorption results in the formation ofhighly stable CO${_3}$-like complexes with similar geometries for allinvestigated compounds. This reaction leads to the suppression of the surfacesstates, opening the band gaps of the slab systems up to the corresponding bulkenergy limits. For most AO-terminated ABO${_3}$(001) perovskite surfaces, aCO${_2}$ coverage of 0.25 was found to be sufficient to fully suppress thesurface states, whereas the same effect can only be achieved at 0.50 CO${_2}$coverage for the BO${_2}$ terminations. The largest band gap modulation amongthe AO-terminated surfaces was found for SrHfO${_3}$(001) and BaHfO${_3}$(001),whereas the most profound effect among the BO${_2}$ terminations was identifiedfor SrTiO${_3}$(001) and BaTiO${_3}$(001). Based on these results andconsidering practical difficulties associated with measuring conductivity ofhighly resistive materials, TiO${_2}$-terminated SrTiO${_3}$(001) andBaTiO${_3}$(001) were identified as the most prospective candidates forchemiresistive CO${_2}$ sensing applications.

Suppression of Surfaces States at Cubic Perovskite (001) Surfaces by CO${_2}$ Adsorption