Rational design of semiconductor heterojunctions for photocatalysis

G Di Liberto, LA Cipriano, S Tosoni… - … –A European Journal, 2021 - Wiley Online Library
Electronic structure calculations provide a useful complement to experimental
characterization tools in the atomic‐scale design of semiconductor heterojunctions for …

Wigner formulation of thermal transport in solids

M Simoncelli, N Marzari, F Mauri - Physical Review X, 2022 - APS
Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …

Density functional theory estimate of halide perovskite band gap: When spin orbit coupling helps

T Das, G Di Liberto, G Pacchioni - The Journal of Physical …, 2022 - ACS Publications
The description of the band gap of halide perovskites at the level of density functional theory
(DFT) has been subject of several studies but still presents significant problems and …

A critical assessment on calculating vibrational spectra in nanostructured materials

AEJ Hoffman, W Temmerman, E Campbell… - Journal of Chemical …, 2023 - ACS Publications
Vibrational spectroscopy is an omnipresent spectroscopic technique to characterize
functional nanostructured materials such as zeolites, metal–organic frameworks (MOFs) …

Ion transport, defect chemistry, and the device physics of hybrid perovskite solar cells

D Moia, J Maier - ACS Energy Letters, 2021 - ACS Publications
Mastering the complexity of mixed ionic–electronic conduction in hybrid perovskite solar
cells is a most critical challenge in the quest for further develo** and, eventually …

On-wire design of axial periodic halide perovskite superlattices for high-performance photodetection

Q Lv, X Shen, X Li, Y Meng, KM Yu, P Guo, L **ao… - ACS …, 2024 - ACS Publications
Precise synthesis of all-inorganic lead halide perovskite nanowire heterostructures and
superlattices with designable modulation of chemical compositions is essential for tailoring …

Enhance the responsivity and response speed of self-powered ultraviolet photodetector by GaN/CsPbBr3 core-shell nanowire heterojunction and hydrogel

J Zhang, B Jiao, J Dai, D Wu, Z Wu, L Bian, Y Zhao… - Nano Energy, 2022 - Elsevier
Due to the low power consumption, self-powered ultraviolet (UV) photodetectors (PDs) are
essential for the next-generation optoelectronic applications. In this work, it is pretty novel to …

High-Throughput Screening on Halide Perovskite Derivatives and Rational Design of Cs3LuCl6

HW Kim, JH Han, H Ko, T Samanta, DG Lee… - ACS Energy …, 2023 - ACS Publications
Exploring the vast and veiled chemical spaces via synthesis is essential in solid-state
materials. However, navigating uncharted chemical spaces can be a daunting task …

Linearly Manipulating Color Emission via Anion Exchange Technology for High Performance Amplified Spontaneous Emission of Perovskites

N Liu, H Luo, X Wei, X Zeng, J Yang… - Advanced …, 2024 - Wiley Online Library
The most attractive advantages of all‐inorganic cesium lead halide perovskites are their
optical gain over broad spectral ranges through the visible spectrum, so are well suited to …

Photo‐Effect on Ion Transport in Mixed Cation and Halide Perovskites and Implications for Photo‐Demixing

GY Kim, A Senocrate, YR Wang, D Moia… - Angewandte …, 2021 - Wiley Online Library
Lead halide perovskites are considered to be most promising photovoltaic materials.
Highest efficiency and improved stability of perovskite solar cells have been achieved by …