Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials

Lukas Kyvala (Korresp. Autor*in), Andrea Angeletti, Cesare Franchini, Christoph Dellago (Korresp. Autor*in)

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

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.

OriginalspracheEnglisch
Seiten (von - bis)23743-23751
Seitenumfang9
FachzeitschriftJournal of Physical Chemistry C
Jahrgang127
Ausgabenummer49
DOIs
PublikationsstatusVeröffentlicht - 14 Dez. 2023

ÖFOS 2012

  • 103043 Computational Physics

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