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Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

Mohammad KhazaeiDepartment of Physics, University of Tehran, North Kargar Ave., Tehran 14395-547, IranSoungmin BaeLaboratory for Materials and Structures, Tokyo Institute of Technology, Yokohama 226-8503, JapanRasoul KhaledialidustiDepartment of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU) Trondheim 7491, NorwayAhmad RanjbarDresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden, GermanyHannu‐Pekka KomsaMicroelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, FI-90014 Oulu, FinlandSomayeh KhazaeiTheoretical Chemical Physics, University of Luxembourg, Luxembourg, 1855, LuxembourgMohammad BagheriMicroelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, FI-90014 Oulu, FinlandVei WangDepartment of Applied Physics, Xi’an University of Technology, Xi’an 710054, ChinaYasuhide MochizukiDepartment 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, JapanM KawamuraInstitute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, JapanGianaurelio CunibertiDresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden, GermanyS. Mehdi Vaez AllaeiDepartment of Physics, University of Tehran, North Kargar Ave., Tehran 14395-547, IranKaoru OhnoDepartment of Physics, Graduate School of Engineering Science, Yokohama National University, Yokohama 240-8501, JapanHideo HosonoInternational Center for Materials Nanoarchitectonics (WPI-MANA) National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, JapanHannes RaebigerDepartment of Physics, Graduate School of Engineering Science, Yokohama National University, Yokohama 240-8501, Japan

2023en

ABI

Annotatsiya

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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DOI: 10.1021/acs.jpcc.3c02233

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