University of Oulu

J. Phys. Chem. C 2023, 127, 30, 14906–14913.

Superlattice MAX phases with A-Layers reconstructed into 0D-clusters, 1D-chains, and 2D-lattices

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Author: Khazaei, Mohammad1; Bae, Soungmin2; Khaledialidusti, Rasoul3;
Organizations: 1Department of Physics, University of Tehran, North Kargar Ave., Tehran 14395-547, Iran
2Laboratory for Materials and Structures, Tokyo Institute of Technology, Yokohama 226-8503, Japan
3Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU) Trondheim 7491, Norway
4Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden, Germany
5Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, FI-90014 Oulu, Finland
6Theoretical Chemical Physics, University of Luxembourg, Luxembourg, 1855, Luxembourg
7Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China
8Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, 2-12-1 O-okayama, Meguro-ku, Tokyo, 152-8552, Japan
9Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan
10School of Nano Science, Institute for Research in Fundamental Sciences (IPM), Tehran 19395-5531, Iran
11Department of Physics, Graduate School of Engineering Science, Yokohama National University, Yokohama 240-8501, Japan
12International Center for Materials Nanoarchitectonics (WPI-MANA) National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
13MDX Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503, Japan
Format: article
Version: accepted version
Access: embargoed
Persistent link:
Language: English
Published: American Chemical Society, 2023
Publish Date: 2024-07-24


MAX phases are layered non-van der Waals materials made by stacking hexagonal layers of transition metal (M), a group III–VI element (A), and carbon or nitrogen (X) with the conventional chemical formula Mn+1 AXn (n = 1–3). According to our recent high-throughput calculations, 761 dynamically stable MAX phases have been found, among which 466 structures are likely to be synthesized. To find completely new structural phases, we focus on the 361 MAX systems with dynamical instabilities. A series of novel superlattices are discovered for MAX phases by reconstructing the triangular lattice of A-atoms into 0D-clusters, quasi-1D-chain, or the creation of 2D Haeckelite or Kagome-like lattices. This work opens a new avenue for discovering novel MAX phases from conventional structures without any element alloying.

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Series: The journal of physical chemistry. C
ISSN: 1932-7447
ISSN-E: 1932-7455
ISSN-L: 1932-7447
Volume: 127
Issue: 30
Pages: 14906 - 14913
DOI: 10.1021/acs.jpcc.3c02233
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Funding: S.B. was supported by Grant-in-Aid for JSPS Research Fellow (no. 202115353) from the Japan Society for the Promotion of Science. H.-P.K. and M.B. acknowledge funding from Academy of Finland project no. 311058 and CSC-IT Center for Science, Finland, for computational resources. V.W. was supported by the National Natural Science Foundation of China (grant no. 62174136) and The Scientific Research Program Funded by Shaanxi Provincial Education Department (grant no. 22JP058). H.R. was founded by JSPS KAKENHI Grant Number 23K04356.
Copyright information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of physical chemistry c, copyright © 2023 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see