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Experimental and ab initio studies of Cd5(BO3)3Cl: the first cadmium borate chlorine NLO material with isolated BO3 groups

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Abstract

A nonlinear optical crystal cadmium borate chlorine (Cd5(BO3)3Cl) has been successfully grown through a spontaneous crystallization method. Cd5(BO3)3Cl crystallizes in the noncentrosymmetric space group Cm with isolated BO3 and distorted CdOnClm (n = 4, 5, 7; m = 0, 1, 2) polyhedra. Powder second harmonic generation (SHG) measurements on polycrystalline Cd5(BO3)3Cl indicated that the title compound is phase-matchable in the visible region and exhibits a large SHG response of about 5 × KH2PO4 (KDP). Further optical characterization suggested that the compound has a wide transparent region ranging from UV to near IR with a UV cutoff edge at about 295 nm. In addition, first-principles electronic structure calculations revealed that the macroscopic SHG coefficients of Cd5(BO3)3Cl originate from the cooperative effects of the BO3 groups with asymmetric π-delocalization, the d10 cation Cd2+ with the polar displacement and the Cl anions.

Graphical abstract: Experimental and ab initio studies of Cd5(BO3)3Cl: the first cadmium borate chlorine NLO material with isolated BO3 groups

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Publication details

The article was received on 15 Jul 2017, accepted on 30 Aug 2017 and first published on 30 Aug 2017


Article type: Paper
DOI: 10.1039/C7DT02573D
Citation: Dalton Trans., 2017, Advance Article
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    Experimental and ab initio studies of Cd5(BO3)3Cl: the first cadmium borate chlorine NLO material with isolated BO3 groups

    Y. Song, M. Luo, F. Liang, C. Lin, N. Ye, G. Yan and Z. Lin, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT02573D

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