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Lead Halide Perovskites

The field of lead halide perovskite (LHP) research has greatly expanded in recent years, thanks to the exceptional performance of this class of materials in solar cells and light emitting devices. A large number of mechanistic studies have been carried out to understand the electronic and photophysical properties of LHPs. These studies have revealed unique structure-property relationships including, among others, dynamic disorder and anharmonicity of phonons, local symmetry breaking and the possibility of polar nanodomain formation, efficient screening of charge carriers in large polaron formation, and possible dynamic Rashba effect due to spin-orbital coupling and the presence of local electric fields. This special topic collects the cutting edge of our understanding of why LHPs work and what lessons LHPs have taught us about structure and dynamics in general.

Guest Editor: Xiaoyang Zhu

EDITORIALS

Understanding lead halide perovskites

Xiaoyang Zhu

https://doi.org/10.1063/5.0020414

PERSPECTIVES

Quo vadis, perovskite emitters?

Tze Chien Sum; Marcello Righetto; Swee Sien Lim

https://doi.org/10.1063/1.5132366

Surfaces, Interfaces, and Materials

Dielectric function of hybrid perovskites at finite temperature investigated by classical molecular dynamics

A. Mattoni; C. Caddeo

https://doi.org/10.1063/1.5133064

Surfaces, Interfaces, and Materials

Comparing the excited-state properties of a mixed-cation–mixed-halide perovskite to methylammonium lead iodide

Jan C. Brauer; Demetra Tsokkou; Sandy Sanchez; Nikolaos Droseros; Bart Roose; Edoardo Mosconi; Xiao Hua; Martin Stolterfoht; Dieter Neher; Ullrich Steiner; Filippo De Angelis; Antonio Abate; Natalie Banerji

https://doi.org/10.1063/1.5133021

COMMUNICATIONS

The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study

Swastika Banerjee; Jun Kang; Xiuwen Zhang; Lin-Wang Wang

https://doi.org/10.1063/1.5132595

Theoretical Methods and Algorithms

Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization

Yuheng Li; Daniel Maldonado-Lopez; Valeria Ríos Vargas; Jingning Zhang; Kesong Yang

https://doi.org/10.1063/1.5127929

Surfaces, Interfaces, and Materials

Liquid-like dielectric response is an origin of long polaron lifetime exceeding 10 μ s in lead bromide perovskites

Kiyoshi Miyata; Ryota Nagaoka; Masaki Hada; Takanori Tanaka; Ryuji Mishima; Taihei Kuroda; Sota Sueta; Takumi Iida; Yoshifumi Yamashita; Takeshi Nishikawa; Kenji Tsuruta; Yasuhiko Hayashi; Ken Onda; Toshihiko Kiwa; Takashi Teranishi

https://doi.org/10.1063/1.5127993

Surfaces, Interfaces, and Materials

Pb dimerization greatly accelerates charge losses in MAPbI₃: Time-domain ab initio analysis

Zhaosheng Zhang; Lu Qiao; Carlos Mora-Perez; Run Long; Oleg V. Prezhdo

https://doi.org/10.1063/1.5131342

Surfaces, Interfaces, and Materials

Effects of intrinsic and atmospherically induced defects in narrow bandgap (FASnI₃)_x(MAPbI₃)_{1 − x} perovskite films and solar cells

Biwas Subedi; Chongwen Li; Maxwell M. Junda; Zhaoning Song; Yanfa Yan; Nikolas J. Podraza

https://doi.org/10.1063/1.5126867

Surfaces, Interfaces, and Materials

Magneto-electroluminescence response in 2D and 3D hybrid organic–inorganic perovskite light emitting diodes

Xin Pan; Haoliang Liu; Uyen Huynh; Z. Valy Vardeny

https://doi.org/10.1063/1.5132982

Advanced Experimental Techniques

Quantifying mobile ions and electronic defects in perovskite-based devices with temperature-dependent capacitance measurements: Frequency vs time domain

Moritz H. Futscher; Mahesh K. Gangishetty; Daniel N. Congreve; Bruno Ehrler

https://doi.org/10.1063/1.5132754

Surfaces, Interfaces, and Materials

Long-lived charge separation in two-dimensional ligand-perovskite heterostructures

Shibin Deng; Jordan M. Snaider; Yao Gao; Enzheng Shi; Linrui Jin; Richard D. Schaller; Letian Dou; Libai Huang

https://doi.org/10.1063/1.5131801

Surfaces, Interfaces, and Materials

Understanding size dependence of phase stability and band gap in CsPbI₃ perovskite nanocrystals

Ruo Xi Yang; Liang Z. Tan

https://doi.org/10.1063/1.5128016

Surfaces, Interfaces, and Materials

Dependence of stability and electronic and optical properties of perovskite quantum dots on capping ligand chain length

Evan Thomas Vickers; Ke Xu; Xueming Li; Jin Zhong Zhang

https://doi.org/10.1063/1.5133803

Theoretical Methods and Algorithms

Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution

P. V. G. M. Rathnayake; Stefano Bernardi; Asaph Widmer-Cooper

https://doi.org/10.1063/1.5131790

Surfaces, Interfaces, and Materials

Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

Ruo Xi Yang; Jonathan M. Skelton; Estelina L. da Silva; Jarvist M. Frost; Aron Walsh

https://doi.org/10.1063/1.5131575

PERSPECTIVES

Near-unity photoluminescence quantum yield in inorganic perovskite nanocrystals by metal-ion doping

Ghada H. Ahmed; Jun Yin; Osman M. Bakr; Omar F. Mohammed

https://doi.org/10.1063/1.5131807

Surfaces, Interfaces, and Materials

Crystal structures and rotational dynamics of a two-dimensional metal halide perovskite (OA)₂PbI₄

Xiao Hu; Depei Zhang; Tianran Chen; Alexander Z. Chen; Eric N. Holmgren; Qiang Zhang; Daniel M. Pajerowski; Mina Yoon; Guangyong Xu; Joshua J. Choi; Seung-Hun Lee

https://doi.org/10.1063/1.5131667

Surfaces, Interfaces, and Materials