Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites

W Li, Y She, AS Vasenko, OV Prezhdo - Nanoscale, 2021 - pubs.rsc.org
Photoinduced nonequilibrium processes in nanoscale materials play key roles in
photovoltaic and photocatalytic applications. This review summarizes recent theoretical …

Uncovering the mechanisms of efficient upconversion in two-dimensional perovskites with anti-Stokes shift up to 220 meV

B Wu, A Wang, J Fu, Y Zhang, C Yang, Y Gong… - Science …, 2023 - science.org
Phonon-assisted photon upconversion holds great potential for numerous applications, eg,
optical refrigeration. However, traditional semiconductors face energy gain limitations due to …

Structural disorder in higher-temperature phases increases charge carrier lifetimes in metal halide perovskites

R Shi, Q Fang, AS Vasenko, R Long… - Journal of the …, 2022 - ACS Publications
Solar cells and optoelectronic devices are exposed to heat that degrades performance.
Therefore, elucidating temperature-dependent charge carrier dynamics is essential for …

Quantifying the Size‐Dependent Exciton‐Phonon Coupling Strength in Single Lead‐Halide Perovskite Quantum Dots

C Zhu, LG Feld, M Svyrydenko… - Advanced Optical …, 2024 - Wiley Online Library
Optimizing the performance of semiconductors in both classical and quantum applications,
not only requires a solid understanding of elementary excitations such as electrons, holes …

Two-dimensional overdamped fluctuations of the soft perovskite lattice in CsPbBr3

T Lanigan-Atkins, X He, MJ Krogstad, DM Pajerowski… - Nature materials, 2021 - nature.com
Lead halide perovskites exhibit structural instabilities and large atomic fluctuations thought
to impact their optical and thermal properties, yet detailed structural and temporal …

Nuclear quantum effects prolong charge carrier lifetimes in hybrid organic–inorganic perovskites

Y Liu, R Long, WH Fang… - Journal of the American …, 2023 - ACS Publications
Hybrid organic–inorganic perovskites (HOIPs) contain light hydrogen atoms that exhibit
significant nuclear quantum effects (NQEs). We demonstrate that NQEs have a strong effect …

Water Splitting with a Single-Atom Cu/TiO2 Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection

C Cheng, WH Fang, R Long, OV Prezhdo - JACS au, 2021 - ACS Publications
Anatase TiO2 is an intensely investigated photocatalytic material due to its abundance and
chemical stability. However, it suffers from weak light harvesting and low photocatalytic …

Diverging expressions of anharmonicity in halide perovskites

A Cohen, TM Brenner, J Klarbring, R Sharma… - Advanced …, 2022 - Wiley Online Library
Lead‐based halide perovskite crystals are shown to have strongly anharmonic structural
dynamics. This behavior is important because it may be the origin of their exceptional …

Origin of phase transitions in inorganic lead halide perovskites: Interplay between harmonic and anharmonic vibrations

ZG Li, M Zacharias, Y Zhang, F Wei, Y Qin… - ACS Energy …, 2023 - ACS Publications
Inorganic lead halide perovskites (ILHPs) exhibit a series of phase transitions, and
stabilization of the phases with desirable optoelectronic properties remains a major …

Why Oxygen Increases Carrier Lifetimes but Accelerates Degradation of CH3NH3PbI3 under Light Irradiation: Time-Domain Ab Initio Analysis

J He, WH Fang, R Long… - Journal of the American …, 2020 - ACS Publications
Exposure to oxygen and light undermines chemical stability of metal halide perovskites,
while it surprisingly improves their optical properties. Focusing on CH3NH3PbI3, we …