Ba4GeSb2Se11: An Infrared Nonlinear Optical Crystal with a V-Shaped Se32– Group Possessing a Large Contribution to the SHG Response

Autor:	Chen-Sheng Lin, Hao Zhang, Wen-Dan Cheng, Fang-Yu Yuan, Guo-liang Chai, Yi-Zhi Huang
Rok vydání:	2021
Předmět:	Inorganic Chemistry Crystallography chemistry.chemical_compound Lattice constant Chemistry Selenide Acentric factor Atom Second-harmonic generation Orthorhombic crystal system Direct and indirect band gaps Trigonal pyramidal molecular geometry Physical and Theoretical Chemistry
Zdroj:	Inorganic Chemistry. 60:15593-15598
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.1c02197
Popis:	The quaternary selenide Ba4GeSb2Se11 was prepared by a high-temperature solid state reaction method. Ba4GeSb2Se11 crystallizes in an acentric orthorhombic space group Cmc21 with the lattice constants a = 9.370(11) A, b = 25.850(0) A, and c = 8.798(10) A. The compound is composed of a [SbSe3]3- trigonal pyramid, [GeSbSe5]3- dimers, V-shaped Se32-, and the adjacent Ba2+ ions. It has indirect band gap of 1.35 eV and exhibits a second harmonic generation intensity of about 0.2 times that of the benchmark compound AgGaS2 at the same particle size. Interestingly, theoretical analyses show that the central Se atom of Se32- has the largest contribution (8.1%) to d31 compared to that of other Se atoms, which may be due to its easy swing in the a-axis direction.
Databáze:	OpenAIRE
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