Enhanced optical absorption via cation doping hybrid lead iodine perovskites

The suitable band structure is vital for perovskite solar cells, which greatly affect the high photoelectric conversion efficiency. Cation substitution is an effective approach to tune the electric structure, carrier concentration, and optical absorption of hybrid lead iodine perovskites. In this work, the electronic structures and optical properties of cation (Bi, Sn, and TI) doped tetragonal formamidinium lead iodine CH(NH2) 2PbI3 (FAPbI(3)) are studied by first-principles calculations. For comparison, the cation-doped tetragonal methylammonium lead iodine CH3NH3PbI3 (MAPbI(3)) are also considered. The calculated formation energies reveal that the Sn atom is easier to dope in the tetragonal MAPbI(3)/FAPbI(3) structure due to the small formation energy of about 0.3 eV. Besides, the band gap of Sn-doped MAPbI(3)/FAPbI(3) is 1.30/1.40 eV, which is considerably smaller than the un-doped tetragonal MAPbI(3)/FAPbI(3). More importantly, compare with the un-doped tetragonal MAPbI(3)/FAPbI(3), the Sn-doped MAPbI(3) and FAPbI(3) have the larger optical absorption coefficient and theoretical maximum efficiency, especially for Sndoped FAPbI(3). The lower formation energy, suitable band gap and outstanding optical absorption of the Sn-doped FAPbI(3) make it promising candidates for high-efficient perovskite cells.