BaAl4Se7: a new infrared nonlinear optical material with a large band gap

Dajiang Mei; Wenlong Yin; Lei Bai; Zheshuai Lin; Jiyong Yao; Peizhen Fu; Yicheng Wu

doi:10.1039/C0DT01756F

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BaAl₄Se₇: a new infrared nonlinear optical material with a large band gap†

Dajiang Mei,^abc Wenlong Yin,^abc Lei Bai,^ab Zheshuai Lin,^ab Jiyong Yao,*^ab Peizhen Fu^ab and Yicheng Wu^ab

Author affiliations

* Corresponding authors

^a Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, P. R. China
E-mail: jyao@mail.ipc.ac.cn

^b Key Laboratory of Functional Crystals and Laser Technology, Chinese Academy of Sciences, Beijing, P. R. China

^c Graduate University of Chinese Academy of Sciences, Beijing, P. R. China

Abstract

The new compound BaAl₄Se₇ has been synthesized by solid-state reaction. It crystallizes in the non-centrosymmetric space groupPc and adopts a three-dimensional framework built from AlSe₄ tetrahedra and with Ba²⁺ cations in the cavities. The material has a large band gap of 3.40(2) eV. It melts congruently at 901 °C and exhibits a second harmonic generation (SHG) response at 1 μm that is about half that of AgGaS₂. From a band structure calculation, BaAl₄Se₇ is a direct-gap semiconductor with strong hybridization of the Al 3s, Al 3p, and Se 4p orbitals near the Fermi level. The calculated birefractive index is about 0.05 for wavelength longer than 1 μm and major SHG tensor elements are: d₁₅ = 5.2 pm V⁻¹ and d₁₃ = 4.2 pm V⁻¹.

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Supplementary files

Crystal structure data TXT (14K)

Article information

DOI: https://doi.org/10.1039/C0DT01756F
Article type: Paper
Submitted: 13 Dec 2010
Accepted: 01 Feb 2011
First published: 04 Mar 2011

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Dalton Trans., 2011,40, 3610-3615

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BaAl₄Se₇: a new infrared nonlinear optical material with a large band gap

D. Mei, W. Yin, L. Bai, Z. Lin, J. Yao, P. Fu and Y. Wu, Dalton Trans., 2011, 40, 3610 DOI: 10.1039/C0DT01756F

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Dalton Transactions