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Adjustable optical nonlinearity in d10 cations containing chalcogenides via dp hybridization interaction

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Abstract

The introduction of d10-metal cations is of importance in the design of infrared nonlinear optical materials. The role of d10-metal cations on the band gap and the second-harmonic generation (SHG) effect as well as the structure–property relationship were investigated in the Li2MGeS4 (M = Cd, Hg) and AB2S4 (A = Cd, Hg; B = Al, Ga) systems by using the first-principles calculations. The results show that the decreased band gap is related to a higher valence band maximum (VBM) caused by the larger dp repulsion from the Hg-5d orbitals and a downshift in the conduction band minimum (CBM) due to the lower energy of the Hg-6s orbitals. In addition, the relatively enhanced SHG response can be attributed to the decreased charge-transfer energy and the enhanced hybridization between the S-3p orbitals and the Hg-5d orbitals.

Graphical abstract: Adjustable optical nonlinearity in d10 cations containing chalcogenides via dp hybridization interaction

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Publication details

The article was received on 12 Dec 2018, accepted on 14 Jan 2019 and first published on 29 Jan 2019


Article type: Paper
DOI: 10.1039/C8DT04889D
Citation: Dalton Trans., 2019, Advance Article

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    Adjustable optical nonlinearity in d10 cations containing chalcogenides via dp hybridization interaction

    J. Cheng, B. Lei, C. Zhou, S. Pan and Z. Yang, Dalton Trans., 2019, Advance Article , DOI: 10.1039/C8DT04889D

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