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The electronic structure and optical absorption spectrum of organometal halide perovskite compound CH 3 NH 3 BiI 3  as a substituting candidate of well-concerned CH 3 NH 3 PbI 3  not only for environmental friendly consideration are studied using the first principles calculations. It is revealed that a Bi replacement of Pb in CH 3 NH 3 PbI 3  does not change seriously the band edge structure but the bandgap becomes narrow. Consequently, CH 3 NH 3 BiI 3  exhibits not only stronger visible light absorption than CH 3 NH 3 PbI 3  does but more strong absorption in the infrared region, which is however absent in CH 3 NH 3 PbI 3 . It is suggested that CH 3 NH 3 BiI 3  may be one of even more promising alternatives to CH 3 NH 3 PbI 3  for spectrum-broad and highly-efficient solar cells.

Electronic structure of organometal halide perovskite CH3NH3BiI3 and optical absorption extending to infrared region