Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials
- Author(s)
- Lukas Kyvala, Andrea Angeletti, Cesare Franchini, Christoph Dellago
- Abstract
The properties of two-dimensional materials are strongly affected by defects that are often present in considerable numbers. In this study, we investigate the diffusion and coalescence of monovacancies in phosphorene using molecular dynamics (MD) simulations accelerated by high-dimensional neural network potentials. Trained and validated with reference data obtained with density functional theory (DFT), such surrogate models provide the accuracy of DFT at a much lower cost, enabling simulations on time scales that far exceed those of first-principles MD. Our microsecond long simulations reveal that monovacancies are highly mobile and move predominantly in the zigzag rather than armchair direction, consistent with the energy barriers of the underlying hopping mechanisms. In further simulations, we find that monovacancies merge into energetically more stable and less mobile divacancies following different routes that may involve metastable intermediates.
- Organisation(s)
- Computational and Soft Matter Physics, Computational Materials Physics
- External organisation(s)
- University of Bologna
- Journal
- Journal of Physical Chemistry C
- Volume
- 127
- Pages
- 23743-23751
- No. of pages
- 9
- ISSN
- 1932-7447
- DOI
- https://doi.org/10.1021/acs.jpcc.3c05713
- Publication date
- 12-2023
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103043 Computational physics
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, General Energy, Surfaces, Coatings and Films, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/7738a30d-c290-486e-85b6-4828b79d6d9b