TY - JOUR
T1 - Suppressing X-Migrations and Enhancing the Phase Stability of Cubic FAPbX3 (X = Br, I)
AU - Oranskaia, Aleksandra
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors would like to acknowledge valuable discussions with Sumit Ghosh. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. All figures were created using VESTA.
PY - 2019/7/24
Y1 - 2019/7/24
N2 - Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.
AB - Chemical bonding of formamidinium (FA) with the inorganic perovskite skeleton of FAPbX3 (X = Br, I) is studied with emphasis on the differences to methylammonium: stronger hydrogen bonding, the presence of π-anion bonding, and more sterically hindered motion inside the perovskite inorganic cage. Organic cation dopants fitting in the perovskite cubic cell and being capable of hydrogen and halogen bonding with overall doubled bonding strength as compared to FA are proposed. They are shown to suppress not only X-migrations but also the undesirable α–δ phase transition of FAPbI3. In addition, a possible atomistic explanation of the champion solar cell efficiency achieved experimentally is developed.
UR - http://hdl.handle.net/10754/661090
UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/aenm.201901411
U2 - 10.1002/aenm.201901411
DO - 10.1002/aenm.201901411
M3 - Article
SN - 1614-6832
VL - 9
SP - 1901411
JO - Advanced Energy Materials
JF - Advanced Energy Materials
IS - 32
ER -