淡江大學機構典藏:Item 987654321/117075
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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/117075


    Title: Hierarchy in nonlinear optical responses induced by metal cation tailoring effect in the In-containing chalcogenide compounds
    Authors: Shichao Cheng;Xueyan Zhang;Ming-Hsien Lee;Jun Zhang
    Keywords: Density functional theory;Electronic structure;Nonlinear optical properties;Influence of cations
    Date: 2019-06-05
    Issue Date: 2019-09-21 12:10:30 (UTC+8)
    Publisher: Elsevier
    Abstract: Factors controlling the nonlinear optical (NLO) responses of infrared materials remain unclear due to the complex systems spanning the whole main group elements and also transition elements. The microscopic mechanism of cation-affected optical properties is consequently necessary to the mid-infrared region. In this research work, the covalence, electronic structure and mechanism of nonlinear optical (NLO) responded for a typical IR system, In-containing chalcogenides with the formula MInS2 (M = Ag, Li), are systemically investigated. It reveals that the orbitals hybridization, size effect and the cation electronegativity induce the changes of band gaps. Via tailoring the A-site cations, the microscopic factors affecting the optical band gap are analyzed. In addition to the effect of anionic groups on optical properties, we have found that the contributions of the A-site cations are not negligible. Furthermore, the electronic structures of sulfur in the compounds are susceptible to the type of cations, and consequently affect the NLO properties.
    Relation: Journal of alloys and compounds 788, p.1021-1028
    DOI: 10.1016/j.jallcom.2019.02.262
    Appears in Collections:[Graduate Institute & Department of Physics] Journal Article

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