• Login
    View Item 
    •   Shocker Open Access Repository Home
    • Fairmount College of Liberal Arts and Sciences
    • Chemistry and Biochemistry
    • CHEM Faculty Scholarship
    • CHEM Faculty Publications
    • View Item
    •   Shocker Open Access Repository Home
    • Fairmount College of Liberal Arts and Sciences
    • Chemistry and Biochemistry
    • CHEM Faculty Scholarship
    • CHEM Faculty Publications
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Synthesis, crystal and electronic structures, nonlinear optical properties, and magnetic properties of two thiophosphates: KInP\(_2\)S\(_7\) and KCrP\(_2\)S\(_7\)

    View/Open
    Open Access PDF (1.787Mb)
    Date
    2022-10-22
    Author
    Cropek, Craig
    Nguyen, Vivian
    Chhetri, Santosh K.
    Hu, Jin
    Guo, Shengping
    Wang, Jian
    Metadata
    Show full item record
    Citation
    Cropek, C.; Nguyen, V.; Chhetri, S.K.; Hu, J.; Guo, S.; Wang, J. Synthesis, Crystal and Electronic Structures, Nonlinear Optical Properties, and Magnetic Properties of Two Thiophosphates: KInP2S7 and KCrP2S7. Crystals 2022, 12, 1505. https://doi.org/10.3390/cryst12111505
    Abstract
    Two thiophosphates, KInP\(_2\)S\(_7\) and KCrP\(_2\)S\(_7\), were structurally characterized without investigating any optical properties. Herein in this work, KInP\(_2\)S\(_7\) and KCrP\(_2\)S\(_7\) were revisited to investigate their optical and magnetic properties, respectively. Pure polycrystalline samples and crystals of KInP\(_2\)S\(_7\) and KCr\(_2\)S\(_7\) were grown by high temperature solid state reactions, where mm-sized crystals of KCrP\(_2\)S\(_7\) were collected. KCrP\(_2\)S\(_7\) is isostructural to KInP\(_2\)S\(_7\), which features a layered structure. KInP\(_2\)S\(_7\) and KCrP\(_2\)S\(_7\) possess close relationship to the layered thiophosphate M\(_2\)P\(_2\)S\(_6\) (M = Fe, Co, Zn, etc.). The bonding pictures of KInP\(_2\)S\(_7\) were studied using the electron localization function (ELF) coupled with crystal orbital Hamilton population (COHP) calculations. The intrinsically distorted [PS\(_4\)] tetrahedra and [InS\(_6\)] octahedra are made by strong covalent P-S interactions and ionic In-S interactions, respectively. Electronic structure analysis confirmed that the optical properties of KInP\(_2\)S\(_7\) are mainly contributed to by [PS\(_4\)] tetrahedra together with small amounts of the contributions coming from [InS\(_6\)] octahedra. Magnetic measurement on mm-sized crystals of KCrP\(_2\)S\(_7\) verified that there is an antiferromagnetic transition around 21 K, and the Cr atoms are trivalent. KInP\(_2\)S\(_7\) is predicated to be an indirect bandgap semiconductor of 2.38 eV, which is confirmed by the UV-Vis measurement of 2.4(1) eV. KInP\(_2\)S\(_7\) is not a type-I phase-matching material and exhibits moderate second harmonic generation (SHG) response (0.51 × AgGaS\(_2\), sample of particle size of 100 µm). The laser damage threshold (LDT) of KInP\(_2\)S\(_7\) is very high of 5.2 × AgGaS\(_2\). Bandgap engineering were undergone to enhance the SHG response of KInP\(_2\)S\(_7\).
    Description
    This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
    URI
    https://doi.org/10.3390/cryst12111505
    https://soar.wichita.edu/handle/10057/24235
    Collections
    • CHEM Faculty Publications

    Browse

    All of Shocker Open Access RepositoryCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsBy TypeThis CollectionBy Issue DateAuthorsTitlesSubjectsBy Type

    My Account

    LoginRegister

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    DSpace software copyright © 2002-2023  DuraSpace
    DSpace Express is a service operated by 
    Atmire NV