University of Oulu

Mohammad Bagheri, Ethan Berger, and Hannu-Pekka Komsa. The Journal of Physical Chemistry Letters 2023 14 (35), 7840-7847. DOI: 10.1021/acs.jpclett.3c01635.

Identification of material dimensionality based on force constant analysis

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Author: Bagheri, Mohammad1; Berger, Ethan1; Komsa, Hannu-Pekka1
Organizations: 1Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, Oulu FIN-90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.3 MB)
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Language: English
Published: American Chemical Society, 2023
Publish Date: 2023-10-18


Identification of low-dimensional structural units from the bulk atomic structure is a widely used approach for discovering new low-dimensional materials with new properties and applications. Such analysis is usually based solely on bond-length heuristics, whereas an analysis based on bond strengths would be physically more justified. Here, we study dimensionality classification based on the interatomic force constants of a structure with different approaches for selecting the bonded atoms. The implemented approaches are applied to the existing database of first-principles calculated force constants with a large variety of materials, and the results are analyzed by comparing them to those of several bond-length-based classification methods. Depending on the approach, they can either reproduce results from bond-length-based methods or provide complementary information. As an example of the latter, we managed to identify new non-van der Waals two-dimensional material candidates.

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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 14
Issue: 35
Pages: 7840 - 7847
DOI: 10.1021/acs.jpclett.3c01635
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
216 Materials engineering
Copyright information: © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.