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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides
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Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides

机译:阳离子取代诱导间隙变化和共价相互作用灵活性增强D(10)金属硫芥子生成剂中的第二次谐波产生反应

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摘要

Desiring a high-performance infrared (IR) material with a wide band gap and large second harmonic generation (SHG) response motivates the studies about the chemistry and electronic structure of microscopic structures. In this research, the covalence, electronic structure and mechanism of SHG effect for a typical IR system, d(10) metal chalcogenides with AB(2)S(4) (A = Cd, Hg; B = Al, Ga) family, were systemically investigated. It reveals that the dp hybridization, size effect and the cation electronegativity induce the changes of band gaps. Besides the decrease of charge-transfer energy enlarging the SHG effect, we found that the strong covalent interaction between atoms is also beneficial to the SHG enhancement. More importantly, the nonlinear optical (NLO) functional units for superior IR performances were investigated, and the results show that IIIA-S functional units have strong covalent interaction and more priority on NLO properties. Furthermore, the electronic structures of sulfur in the compounds are susceptible to the type of cations, and consequently affect the NLO properties. (C) 2018 Elsevier B.V. All rights reserved.
机译:希望具有宽带隙和大的二次谐波发电(SHG)响应的高性能红外(IR)材料激励了关于微观结构的化学和电子结构的研究。在该研究中,典型IR系统的典型IR系统的共价,电子结构和机理,D(10)与AB(2)S(4)(a = Cd,Hg; B = Al,Ga)家族,的D(10)金属硫属化合物,在系统上进行了调查。它揭示了DP杂交,尺寸效应和阳离子电阻诱导带隙的变化。除了降低电荷转移能量扩大的SHG效应外,我们发现原子之间的强加共价相互作用也有利于SHG增强。更重要的是,研究了用于优异的IR性能的非线性光学(NLO)功能单元,结果表明,IIIA-S功能单元具有强的共价相互作用和更优先于NLO性质。此外,化合物中硫的电子结构易于阳离子的类型,因此影响NLO性质。 (c)2018年elestvier b.v.保留所有权利。

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