Strain Engineering of Two-Dimensional Hybrid Perovskites with Band Edge Modulation and Charge Separation DOI

Jiali Liao,

Xi-Meng Tang,

Long Zhang

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 4401 - 4409

Published: April 24, 2025

Strain engineering in two-dimensional (2D) perovskites has been widely explored recent years. In this study, first-principles and nonadiabatic molecular dynamics simulations reveal that biaxial strain (exceeding 6%) introduces an abnormal transition of the conduction band minimum (CBM) from inorganic to organic contributions 2D Dion-Jacobson perovskite (3AMPY)PbI4 (3AMPY, 3-(aminomethyl)pyridinium). Further research demonstrates such CBM transitions under tensile compressive are primarily attributed competition between Pb-I interaction organic-inorganic hydrogen bonding interaction. The reconfiguration effectively promotes charge separation, which shortens quantum coherence time suppresses coupling, so it enhances carrier lifetime, particularly 6% strain. findings highlight a novel strain-engineering strategy for optimizing edge modulation transport perovskites, providing valuable insights design high-performance solar cells.

Language: Английский

Strain Engineering of Two-Dimensional Hybrid Perovskites with Band Edge Modulation and Charge Separation DOI

Jiali Liao,

Xi-Meng Tang,

Long Zhang

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 4401 - 4409

Published: April 24, 2025

Strain engineering in two-dimensional (2D) perovskites has been widely explored recent years. In this study, first-principles and nonadiabatic molecular dynamics simulations reveal that biaxial strain (exceeding 6%) introduces an abnormal transition of the conduction band minimum (CBM) from inorganic to organic contributions 2D Dion-Jacobson perovskite (3AMPY)PbI4 (3AMPY, 3-(aminomethyl)pyridinium). Further research demonstrates such CBM transitions under tensile compressive are primarily attributed competition between Pb-I interaction organic-inorganic hydrogen bonding interaction. The reconfiguration effectively promotes charge separation, which shortens quantum coherence time suppresses coupling, so it enhances carrier lifetime, particularly 6% strain. findings highlight a novel strain-engineering strategy for optimizing edge modulation transport perovskites, providing valuable insights design high-performance solar cells.

Language: Английский

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