First principles study of structural, electronic and optical properties of Cs-doped CH3NH3PbI3 for photovoltaic applications

Insight into the Improved Phase Stability of CsPbI3 from First-Principles Calculations

“…A moderate amount of DMA + can substitute partial Cs + of CsPbI 3 , forming the double-cation Cs 1– x DMA x PbI 3 . The calculated results have revealed that 12.5% of Cs doping can slightly enhance the optical absorption of MAPbI 3 , which makes it a possible candidate for highly efficient perovskite solar cells . A three-membered cyclic organic cation-based lead halide perovskite (CH 2 ) 2 NH 2 PbI 3 was proposed to be a potential absorber material for photovoltaics due to its good stability and lower band gap .…”

“…18 The calculated results have revealed that 12.5% of Cs doping can slightly enhance the optical absorption of MAPbI 3 , which makes it a possible candidate for highly efficient perovskite solar cells. 19 A three-membered cyclic organic cation-based lead halide perovskite (CH 2 ) 2 NH 2 PbI 3 was proposed to be a potential absorber material for photovoltaics due to its good stability and lower band gap. 20 The ionic radius of aziridinium ((CH 2 ) 2 NH 2 , Az) is between those of MA and FA.…”

A review on theoretical studies of structural and optoelectronic properties ofFA‐based perovskite materials with a focus onFAPbI3

“…Therefore, Cs-doping offers an alternative way to improve optical absorption and the photovoltaic performance of MAPbI 3 based solar cell devices. 222 In a number of studies, it has been proposed that the incorporation of GA + in perovskites can enhance stability, hinder bias-induced ionic motion, and prolong the charge-carrier lifetime. 82,97,223 Even though GA + with an ionic radius of 278 PM causes the perovskite structures to be unstable according to the Goldschmidt tolerance factor, it is possible to mix GA + with MA + along with precise control over the processes of the film formation.…”

Antisolvent-Assisted Synthesis of Bismuth Halide Perovskite Polycrystal Alloys for Sensitive X-ray Detection

“…Bismuth-based polycrystals have a lower mobility compared to lead ones owing to higher effective masses, but they have an advantage of larger resistivity and a wider band gap, allowing for a lower detection limit and better stability. 21 The lowest limit of detection (LoD) achieved in bismuth-based polycrystalline detectors was reported to be 9.3 nGy air s −1 , much lower than that of lead-based polycrystalline detectors. 22 To obtain perovskite in the powder form, the mechanochemical method and the solvent-assisted method are the two main ways.…”

“…Bismuth has a similar external electronic structure and a large atom number as lead, and it is much more environmentally friendly than lead. Bismuth-based polycrystals have a lower mobility compared to lead ones owing to higher effective masses, but they have an advantage of larger resistivity and a wider band gap, allowing for a lower detection limit and better stability . The lowest limit of detection (LoD) achieved in bismuth-based polycrystalline detectors was reported to be 9.3 nGy air s –1 , much lower than that of lead-based polycrystalline detectors …”