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Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
Valentina Rein, Hao Gao, Hendrik H. Heenen +10
In recent years, liquid metal catalysts have emerged as a compelling choice for the controllable, large-scale, and high-quality synthesis of two-dimensional materials. At present,…
Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications
Elisabetta Landini, Karsten Reuter, Harald Oberhofer
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly…
Core Electron Binding Energies in Solids from Periodic All-Electron -Self-Consistent-Field Calculations
Juhan Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer +2
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the -S…
Interface between graphene and liquid Cu from molecular dynamics simulations
Juan Santiago Cingolani, Martin Deimel, Simone Köcher +3
Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We…
IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations
Jakob Timmermann, Florian Kraushofer, Nikolaus Resch +11
A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated…
Ab initio thermodynamics of hydrocarbons relevant to graphene growth at solid and liquid Cu surfaces
Mie Andersen, Juan Santiago Cingolani, Karsten Reuter
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen…