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• W3092489931 startingPage "9100" @default.
• W3092489931 abstract "The distribution of charge carriers in metal halide perovskites draws strong interest from the solar cell community, with experiments demonstrating that edges of various microstructures can improve material performance. This is rather surprising because edges and grain boundaries are often viewed as the main source of charge traps. We demonstrate by ab initio quantum dynamics simulations that edges of the CH3NH3PbBr3 perovskite create shallow trap states that mix well with the valence and conduction bands of the bulk and therefore support mobile charge carriers. Charges are steered to the edges energetically, facilitating dissociation of photo-generated excitons into free carriers. The edge-driven charge separation extends carrier lifetimes because of decreased overlap of the electron and hole wave functions, which leads to reduction of the nonadiabatic coupling responsible for nonradiative electron-hole recombination. Reduction of spatial symmetry near the edges activates additional vibrational modes that accelerate coherence loss within the electronic subsystem, further extending carrier lifetimes. Enhanced atomic motions at edges increase fluctuations of edge energy levels, enhancing mixing with band states and improving charge mobility. The simulations contribute to the atomistic understanding of the unusual properties of metal halide perovskites, generating the fundamental knowledge needed to design high-performance optoelectronic devices." @default.
• W3092489931 created "2020-10-15" @default.
• W3092489931 creator A5008829628 @default.
• W3092489931 creator A5045476577 @default.
• W3092489931 creator A5060186622 @default.
• W3092489931 creator A5061633372 @default.
• W3092489931 date "2020-10-13" @default.
• W3092489931 modified "2023-10-17" @default.
• W3092489931 title "Edge Influence on Charge Carrier Localization and Lifetime in CH₃NH₃PbBr₃ Perovskite: <i>Ab Initio</i> Quantum Dynamics Simulation" @default.
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• W3092489931 doi "https://doi.org/10.1021/acs.jpclett.0c02800" @default.
• W3092489931 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33048554" @default.
• W3092489931 hasPublicationYear "2020" @default.

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