Structural Chemistry and Excellent Nonlinear Optical Properties of a Series of Ternary Selenides GaxIn2–xSe3,Inorganic Chemistry

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Structural Chemistry and Excellent Nonlinear Optical Properties of a Series of Ternary Selenides GaxIn2–xSe3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-12-10 , DOI: 10.1021/acs.inorgchem.1c03113
Qian-Ting Xu ₁ , Yang Chi ₂ , Xiao-Hui Li ₁ , Wenlong Liu ₁ , Sheng-Ping Guo ₁

Affiliation

Novel nonlinear optical (NLO) materials possessing simple chemical compositions and facile syntheses are competitive when considering their practical application. Here, a series of ternary selenides Ga_xIn_2–xSe₃ (x = 0.07, 0.38, 0.45, and 0.81) that crystallize in a chiral P6₅ structure are obtained by melting Ga, In, and Se elements. Their three-dimensional structures are built by (Ga/In)Se₄ tetrahedra and InSe₅ trigonal bipyramids. The hexagonal modification’s phase stability is analyzed by energy calculation, and their optical band gaps are determined to be 1.72–1.99 eV. They exhibit large NLO responses that are 1.41–1.64 times that of the benchmark AgGaS₂. The results of density functional theory calculations suggest that introduction of Ga onto the In site in (InSe₄)^5– units can form a deformed tetrahedron with more distortion in the structure, and the (InSe₅)^7– units contribute a large amount of birefringence to the structure. This work is the first to investigate the ternary chalcogenides M₂Q₃ (M = Ga or In; Q = S or Se) as new types of infrared NLO crystals with excellent performances, which will stimulate more interest in those possessing simple compositions and outstanding performances.

中文翻译：

一系列三元硒化物 GaxIn2–xSe3 的结构化学和优异的非线性光学性质

在考虑其实际应用时，具有简单化学成分和易于合成的新型非线性光学（NLO）材料具有竞争力。在这里，通过熔化Ga、In和Se元素获得一系列以手性P 6 ₅结构结晶的三元硒化物Ga _x In _{2– x} Se ₃ ( x = 0.07、0.38、0.45和0.81) 。它们的三维结构由(Ga/In)Se ₄四面体和InSe _{5 构成}三角双锥体。通过能量计算分析了六方改性的相位稳定性，确定它们的光学带隙为1.72-1.99 eV。它们表现出较大的 NLO 响应，是基准 AgGaS _{2 的}1.41-1.64 倍。密度泛函理论计算结果表明，将Ga引入(InSe ₄ ) ^5-单元中的In位可以形成结构畸变较大的变形四面体，并且(InSe ₅ ) ^7-单元贡献了大量的结构的双折射。这项工作是第一个研究三元硫属化物 M ₂ Q ₃ （M = Ga或In；Q = S或Se）作为具有优异性能的新型红外非线性光学晶体，将激发人们对具有简单成分和出色性能的人的更多兴趣。

更新日期：2022-01-10

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