Static And Dynamic Structures Of Perovskite Halides Abx(3) (B = Pb, Sn) And Their Characteristic Semiconducting Properties By A Huckel Analytical Calculation
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN(2018)
摘要
Solid solutions of methylammonium lead iodide (CH3NH3PbI3, abbreviated as MAPbI(3)) and fonriamidinium lead iodide (CH(NH2)(2)PbI3, as FAPbI(3)), which have been expected to be suitable materials as a visible light absorber of solar cells, were characterized by differential thermal analysis (DTA), XRD, H-1, Pb-267 NMR and I-127 nuclear quadrupole resonance (NQR). Continuous solid solutions of MAPbI(3) and FAPbI(3) were confirmed to have a cubic perovskite structure at 298 K except the tetragonal MAPbI(3). (127)INQR spectra as well as DTA for CH3NH3PbI3 showed successive phase transitions at 162 K and 333 K associated with the space group transformation from Pnma, I4/mcm to Pm (3) over barm. FAPbI(3) (Black phase) showed similar successive phase transitions at around 120-140 K and 283 K. The motional narrowing phenomenon observed on the Pb-267 NMR proved useful to evaluate the halide ion migration and the activation energies were estimated to be ca. 48 kJ/mol for APbBr(3) (A = Cs and CH3NH3), while the narrowing phenomena could not be observed clearly for MAPbI(3) below 500 K, suggesting a lower concentration of vacancies than bromide analogs. Finally, Huckel calculations were performed for ABX(3) (B = Sn, Pb) to demonstrate their excellent performance as a visible light absorber of solar cells, i.e., the direct band gap transition with a tunable property and the small effective masses of electron and hole.
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关键词
Perovskite solar cell, Huckel calculation, Photovoltaics
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