Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

Z Deng, F Wei, S Sun, G Kieslich… - Journal of Materials …, 2016 - pubs.rsc.org
Density functional theory screening of the hybrid double perovskites (MA) 2BIBiX6 (BI= K,
Cu, Ag, Tl; X= Cl, Br, I) shows that systems with band gaps similar to those of the MAPbX3 …

Recent advances in energetics of metal halide perovskite interfaces

QD Ou, C Li, QK Wang, YQ Li… - Advanced Materials …, 2017 - Wiley Online Library
Metal halide perovskites, a class of crystalline semiconductors with unique optical and
electronic properties, are emerging as potential solutions for low‐cost photovoltaics and …

The nature of electron mobility in hybrid perovskite CH3NH3PbI3

J Ma, LW Wang - 2017 - ACS Publications
CH3NH3PbI3 is one of the most promising candidates for cheap and high-efficiency solar
cells. One of its unique features is the long carrier diffusion length (> 100 μm), but its carrier …

Organised chaos: entropy in hybrid inorganic–organic systems and other materials

KT Butler, A Walsh, AK Cheetham, G Kieslich - Chemical Science, 2016 - pubs.rsc.org
Entropy is one of the fundamental quantities which links emerging research areas like
flexibility and defect engineering in inorganic–organic hybrid materials. Additionally, a …

Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study

S Sun, Z Deng, Y Wu, F Wei, FH Isikgor… - Chemical …, 2017 - pubs.rsc.org
We investigate the variable temperature (100–450 K) and high-pressure (p= ambient− 0.74
GPa) crystal chemistry of the black perovskite formamidinium lead iodide,[(NH2) 2CH] PbI3 …

Atomic-Scale Model and Electronic Structure of Cu2O/CH3NH3PbI3 Interfaces in Perovskite Solar Cells

JE Castellanos-Aguila, L Lodeiro… - … Applied Materials & …, 2020 - ACS Publications
Cuprous oxide has been conceived as a potential alternative to traditional organic hole-
transport layers in hybrid halide perovskite-based solar cells. Device simulations predict …

Theoretical progress on the relationship between the structures and properties of perovskite solar cells

W Geng, CJ Tong, Y Zhang… - Advanced Theory and …, 2020 - Wiley Online Library
Organic–inorganic lead halide perovskite solar cells have attracted great attention due to
their high conversion efficiency, easy preparation, and low cost. In spite of impressive …

Investigating the Tetragonal‐to‐Orthorhombic Phase Transition of Methylammonium Lead Iodide Single Crystals by Detailed Photoluminescence Analysis

K Schötz, AM Askar, A Köhler… - Advanced Optical …, 2020 - Wiley Online Library
Here, the phase‐transition from tetragonal to orthorhombic crystal structure of the halide
perovskite methylammonium lead iodide single crystal is investigated. Temperature …

The same and not the same: molecular perovskites and their solid-state analogues

G Kieslich, AL Goodwin - Materials Horizons, 2017 - pubs.rsc.org
There has been enormous interest in ABX3 perovskite-type materials where at least one ion,
usually A or X, is replaced with a molecular building unit. In this Minireview we highlight the …

Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites

J Zhan, J Yang, X Xie, OV Prezhdo, W Li - Inorganic Chemistry …, 2022 - pubs.rsc.org
The ability of methylammonium lead triiodide (MAPbI3) to achieve photoelectric conversion
efficiency that is on par with crystalline silicon has led to a surge of interest in perovskite …