Bandgap Pressure Coefficient of a CH 3 NH 3 PbI 3 Thin Film Perovskite.

Autor:	Pienia Żek A; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland., Dybała F; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland., Polak MP; Materials Science and Engineering Department, University of Wisconsin─Madison, Madison, Wisconsin 53706, United States., Przypis Ł; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.; Saule Research Institute, Wroclaw Technology Park, 11 Dunska Street, Sigma Building, 54-130 Wrocław, Poland., Herman AP; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland., Kopaczek J; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland., Kudrawiec R; Department of Semiconductor Materials Engineering, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry letters [J Phys Chem Lett] 2023 Jul 20; Vol. 14 (28), pp. 6470-6476. Date of Electronic Publication: 2023 Jul 12.
DOI:	10.1021/acs.jpclett.3c01258
Abstrakt:	Recent scientific interest in examining the bandgap evolution of a MAPbI 3 hybrid perovskite by applying hydrostatic pressure has mostly focused on a room-temperature tetragonal phase. In contrast, the pressure response of a low-temperature orthorhombic phase (OP) of MAPbI 3 has not been explored and understood. In this research, we investigate for the first time how hydrostatic pressure alters the electronic landscape of the OP of MAPbI 3 . Pressure studies using photoluminescence combined with calculations within density functional theory at zero temperature allowed us to identify the main physical factors affecting the bandgap evolution of the OP of MAPbI 3 . The negative bandgap pressure coefficient was found to be strongly dependent on the temperature (α 120K = -13.3 ± 0.1 meV/GPa, α 80K = -29.8 ± 0.1 meV/GPa, and α 40K = -36.3 ± 0.1 meV/GPa). Such dependence is related to the changes in the Pb-I bond length and geometry in the unit cell as the atomic configuration approaches the phase transition as well as the increasing phonon contribution to octahedral tilting as the temperature increases.
Databáze:	MEDLINE
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