Experimental and theoretical study on optimizing CaxBa1−xSnO3 perovskite materials as photoanode of dye-sensitized solar cells

•Ca doped BaSnO3 (CaxBa1−xSnO3) perovskite as a photoanode in dye-sensitized solar cells (DSSC).•Ca0.1Ba0.9SnO3 has better efficiency with the JSC of 4.62 mA cm−2 and VOC of 0.726 V under full sunlight illumination.•The conduction band minimum of Ca0.1Ba0.9SnO3 is slightly lower than LUMO of N719 dye than other higher compositions.•This provides facile electron transfer from dye to this perovskite material after shining the light thereby increasing efficiency. Ca0.1Ba0.9SnO3 composition shows better efficiency in dye-sensitized solar cells with the JSC of 4.64mAcm−2 and VOC of 0.726 V. The conduction band minimum of Ca0.1Ba0.9SnO3 material is slightly lower than excited-state potential of N719 dye molecules. This provides high electron transfer from dye to this perovskite material after shining the light [Display omitted] The various compositions of CaxBa1−xSnO3 perovskite materials were synthesized by hydrothermal method and they were fabricated as the photoanode of dye-sensitized solar cells (DSSC). Among them, Ca0.1Ba0.9SnO3 composition shows better efficiency with the JSC of 4.64 mA cm−2 and VOC of 0.726 V. The conduction band minimum (CBM) of Ca0.1Ba0.9SnO3 material is slightly lower than excited-state potential of N719 dye molecules. This provides high electron transfer from dye to this perovskite material after shining the light. The structural stability and electronic properties of these materials were studied by first principles density functional theory (DFT) calculations. Our study revealed that CBM is mainly distributed by Sn 5s states, which provides high electronic mobility. This mobility is not altered much even for substitution of small amount of Ca atoms into BaSnO3.