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Metal sulfides with diamond-like (DL) structures are systematically investigated in this study for nonlinear optical (NLO) applications in the mid-infrared (mid-IR) spectral region. All the selected materials are characterized by a 3D framework connected by various sulfide tetrahedral units, such as [PS 4 ], [SiS 4 ], [GeS 4 ], [GaS 4 ], [InS 4 ], [CdS 4 ], [ZnS 4 ], [LiS 4 ], and [AgS 4 ]. The linear and nonlinear optical properties of these materials are analyzed on the basis of first-principles calculations. It is concluded that it is relatively easy to achieve good balance between the bandgap and the NLO effect. Additionally, moderate birefringence Δn (∼0.03–0.10) is required for practical mid-IR NLO applications. In particular, several metal sulfides with normal DL and defect DL structures, exhibiting superior mid-IR NLO properties, are highlighted. These provide an instructive guide for the design and discovery of new materials with good mid-IR NLO performance. [ABSTRACT FROM AUTHOR]

• Single crystal structure of a novel ultraviolet NLO tourmaline was solved. • Sellmeier equations were obtained by fitting the measured refractive indices. • Phase matching range of the title crystal is obtained from the Sellmeier equations. • The linear and NLO properties were investigated by the experimental and theory calculation. Transparent tourmaline NaAl 9 (BO 3) 3 Si 6 O 21 OH is first reported by combining experimental and theory calculation methods, which exhibits potential ultraviolet nonlinear optical properties. [Display omitted] Tourmaline, as an important mineral, has received intensive interest, since it is not only a valuable gemstone, but also is a piezoelectric or pyroelectric material, due to the polar structural configuration. However, its nonlinear optical (NLO) properties were not explored so far, because a transparent crystal with high transmittance is scarce, being essential to optical functional materials. Here, we report a novel ultraviolet (UV) NLO tourmaline crystal with chemical composition NaAl 9 (BO 3) 3 Si 6 O 21 OH for the first time by combining first-principles analysis and experimental measurements. It exhibits a short UV absorption edge, considerable second harmonic generation effect and moderate birefringence, thereby facilitating its phase-matching coherent beam output in the range from visible to UV regions. [ABSTRACT FROM AUTHOR]

A computer-assisted material design system based on first-principles DFT calculations is employed to predict that NH4Be2BO3F2 possesses nonlinear optical properties, such as deep-UV second harmonic generation capability, very close to those of KBe2BO3F2. [ABSTRACT FROM AUTHOR]