Structural Transformations in Few-Layer MnPSe3 Stimulated by Thermal Annealing and Electron Irradiation
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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11
24713-24723
24713-24723
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Journal of Physical Chemistry C, Volume 127, issue 51
Abstract
Transition-metal phosphorus trichalcogenides (TMPTs) are inorganic materials with exciting properties, such as inherent magnetism combined with the electronic band gap. Due to their layered structure, these materials can be exfoliated into ultrathin sheets, which show properties different from their bulk counterparts. In this work, we present an experimental study supported by first-principles calculations focused on tuning the properties of freestanding few-layer MnPSe3 by local structural transformations stimulated by electron beam irradiation and thermal annealing under high vacuum conditions in a transmission electron microscope (TEM). In both cases, we observe the emergence of α- or γ-MnSe crystal structures. Using different TEM methods, we systematically investigate the irradiation-induced structural modifications. The results are rationalized with the help of ab initio calculations, which predict that the elastic knock-on threshold for removing selenium is significantly higher than that for phosphorus. Nevertheless, an increased sputtering rate of Se compared to P was detected by complementary spectroscopic experiments in this ternary compound, indicating that inelastic damage mechanisms play the dominant role within the low-voltage region. Moreover, the locally formed MnSe phases arise after the complete degradation of the host MnPSe3 structure. First-principles calculations predict that the electronic and magnetic properties of 2D MnSe structures depend on the crystal types, facets, that is, orientation of the crystallographic planes of the parent bulk material, and crystallite thickness.Description
Funding Information: We want to thank all cooperation associates in the framework of this manuscript. In particular, we thank Gabriele Es-Samlaoui for successfully preparing the samples for TEM investigation. This work is supported by a project funded by Carl Zeiss Foundation. The computational support from the Technical University of Dresden computing cluster (TAURUS) and High-Performance Computing Center (HLRS) in Stuttgart is gratefully appreciated. We further thank the German Research Foundation (DFG) through project KR 4866/8-1, project 471707562, the collaborative research center “Chemistry of Synthetic 2D Materials” CRC-1415-417590517, and the collaborative research center “Exploiting the Human Peptidome for Novel Antimicrobial and Anticancer Agents” CRC-1279 for financial support. Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.
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Storm, A, Köster, J, Ghorbani-Asl, M, Kretschmer, S, Gorelik, T E, Krasheninnikov, A V & Kaiser, U 2023, ' Structural Transformations in Few-Layer MnPSe 3 Stimulated by Thermal Annealing and Electron Irradiation ', Journal of Physical Chemistry C, vol. 127, no. 51, pp. 24713-24723 . https://doi.org/10.1021/acs.jpcc.3c07112