Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface

Literature Information

Publication Date 2022-12-01
DOI 10.1039/D2CP04091C
Impact Factor 3.676
Authors

Davide G. Sangiovanni, Ricardo Faccio, Gueorgui Kostov Gueorguiev, Anelia Kakanakova-Georgieva


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Abstract

Conceptual 2D group III nitrides and oxides (e.g., 2D InN and 2D InO) in heterostructures with graphene have been realized by metal–organic chemical vapor deposition (MOCVD). MOCVD is expected to bring forth the same impact in the advancement of 2D semiconductor materials as in the fabrication of established semiconductor materials and device heterostructures. MOCVD employs metal–organic precursors such as trimethyl-indium, -gallium, and -aluminum, with (strong) metal–carbon bonds. Mechanisms that regulate MOCVD processes at the atomic scale are largely unknown. Here, we employ density-functional molecular dynamics – accounting for van der Waals interactions – to identify the reaction pathways responsible for dissociation of the trimethylindium (TMIn) precursor in the gas phase as well as on top-layer and zero-layer graphene. The simulations reveal how collisions with hydrogen molecules, intramolecular or surface-mediated proton transfer, and direct TMIn/graphene reactions assist TMIn transformations, which ultimately enables delivery of In monomers or InH and CH3In admolecules, on graphene. This work provides knowledge for understanding the nucleation and intercalation mechanisms at the atomic scale and for carrying out epitaxial growth of 2D materials and graphene heterostructures.

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Front cover

Cover

DOI: 10.1039/C5CP90208H

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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