68 citations · 199 across the 9 of their papers we have counts for
8 papers · 1 filter
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
Erik Fransson, Julia Wiktor, Paul Erhart
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive.…
Direct, indirect, and self-trapped excitons in CsAgBiBr
Mehmet Baskurt, Paul Erhart, Julia Wiktor
CsAgBiBr exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves…
Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr and MAPbI
Erik Fransson, J. Magnus Rahm, Julia Wiktor +1
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degr…
Spontaneous Oxygen Vacancy Ionization Enhances Water Oxidation on BiVO
Nicklas Österbacka, Hassan Ouhbi, Francesco Ambrosio +1
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodyna…
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Julia Wiktor, Erik Fransson, Dominik Kubicki +1
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge…
Phase transitions in inorganic halide perovskites from machine learning potentials
Erik Fransson, Julia Wiktor, Paul Erhart
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials…
Strong electron-phonon coupling and carrier self-trapping in SbS
Yun Liu, Julia Wiktor, Bartomeu Monserrat
Antimony sulphide (SbS) is an Earth-abundant and non-toxic material that is under investigation for solar energy conversion applications. However, it still suffers from poo…
Atomic-level description of thermal fluctuations in inorganic lead halide perovskites
Oliviero Cannelli, Julia Wiktor, Nicola Colonna +10
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattic…