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Next-generation low-cost semiconductors such as halide perovskites exhibit optoelectronic properties dominated by nanoscale variations in their structure, composition and photophysics. While microscopy provides a proxy for ultimate device…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
Halide perovskites have emerged as promising candidates for high-performance solar cells. This study investigates the temperature-dependent optoelectronic properties of mixed-cation mixed-halide perovskite solar cells using…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Scanning Electron Microscopy (SEM) is indispensable for characterizing the microstructure of thin films during perovskite solar cell fabrication. Accurate identification and quantification of lead iodide and perovskite phases are critical…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO3 appears as a very interesting system as it was theoretically proposed that its (001)…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
Mixing iodide and bromide in halide perovskite semiconductors is an effective strategy to tune their bandgap, therefore mixed-halide perovskites hold great promise for color-tunable LEDs and tandem solar cells. However, the bandgap of…
In this work we probe the sub-gap energy states within polycrystalline and single crystal lead halide perovskites to better understand their intrinsic photophysics behaviors. Through combined temperature and intensity-dependent optical…
CsSnI$_3$ is widely studied as an environmentally friendly Pb-free perovskite material for optoelectronic device applications. To further improve material and device performance, it is important to understand the surface structures of…
In this work, we compare existing non-polarizable force fields developed to study the solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA polarizable force field. The aim is to test whether more…
Lead-halide perovskites (LHPs) have shot to prominence as efficient energy conversion materials that can be processed using cost-effective fabrication methods. A widely-quoted reason for their exceptional performance is their ability to…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…
The MAPbI$_3$ halide perovskite single crystals are studied at 5 K temperature using the photoluminescence excitation spectroscopy. Two non-interacting types of states are determined: bound excitons and defect-related states. Excitation of…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
Despite the rapid rise in perovskite solar cell efficiency, poor reproducibility remains a major barrier to commercialization. Film crystallization and device performance are highly sensitive to environmental factors during fabrication, yet…
Halide perovskites have recently gained widespread attention for their exceptional optoelectronic properties which have been illuminated by extensive spectroscopic investigations. In this article, nanophotonic surface-engineering using…