Searching for silicate nonlinear optical materials by combining calculation and experiment

Zhang, Jingjing; Wei, Randy; Yang, Daqing; Wang, Mengying; Zhang, Bingbing

doi:10.1039/d3qi00979c

Cited by 9 publications

(4 citation statements)

References 41 publications

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“…To clarify the origin of the optical properties, the electronic structure of BaZnGeS 4 was calculated using the first-principles calculations based on DFT. 72–75 The calculated band structure (Fig. 4a) shows that BaZnGeS 4 has a direct band gap of 2.71 eV, which is smaller than the experimental value due to the discontinuity of exchange–correlation energy of the GGA.…”

Section: Resultsmentioning

confidence: 82%

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

Wang,

Pan,

Zhao

et al. 2023

Inorg. Chem. Front.

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Section: Resultsmentioning

confidence: 82%

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

Wang,

Pan,

Zhao

et al. 2023

Inorg. Chem. Front.

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“…To gain profound insights into the correlation between the microstructure and the underlying optical properties of LYGO, we performed first-principles calculations utilizing the density functional theory (DFT) . Our calculations revealed an energy band of 4.23 eV, as depicted in Figure a.…”

Section: Resultsmentioning

confidence: 99%

Li₁₃YGe₄O₁₆: A Mid-infrared Rare-Earth Germanate Nonlinear Optical Crystal Featuring a Broad Transmission Range and an Enlarged Band Gap

Jiao,

Li,

She

et al. 2024

Inorg. Chem.

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Germanate is garnering increasing attention in the field of optoelectronics owing to its competitive optical transparency and robust stability. Herein, a novel lithium-rich rare-earth germanate, Li 13 YGe 4 O 16 , was fabricated for the first time using a high-temperature solution approach. This compound adopts the asymmetric space group Cmc2 1 (no. 36), characterized by isolated [YO 6 ] and [GeO 4 ] structural motifs with Li + cations located in the channel. Notably, Li 13 YGe 4 O 16 presents a short ultraviolet cutoff edge at 240 nm, indicative of an enlarged band gap of 4.96 eV and showcases a wide mid-infrared transmission region exceeding 6.0 μm. Moreover, Li 13 YGe 4 O 16 features exceptional thermal stability and moderate second harmonic generation (SHG) intensity. Additionally, a theoretical analysis suggests that the distorted [YO 6 ] octahedra. [GeO 4 ] and [LiO 4 ] tetrahedra play a significant role in the optical activities of Li 13 YGe 4 O 16 . These attributes endow Li 13 YGe 4 O 16 with the potential to serve as a new mid-IR nonlinear optical (NLO) crystal and enrich the structural chemistry of germanates.

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“…Infrared nonlinear optical (IR NLO) materials have shown vital applications in laser frequency conversion, optical communication, and medical treatment, etc. [1][2][3][4][5][6][7][8][9] AgGaQ 2 (Q = S, Se) and ZnGeP 2 are dominating commercial IR NLO crystals. However, their low laser damage thresholds (LDTs) or two-photon absorption limited their application.…”

Section: Introductionmentioning

confidence: 99%

Polysulfide Anions [S_x]²⁻ (x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials

Song,

Xiao,

Yang

et al. 2024

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Infrared nonlinear optical (IR NLO) materials play significant roles in laser technology. The novel functional building units (FBUs) are of great importance in constructing NLO materials with strong second harmonic generation (SHG). Herein, polysulfide anion [Sx]2− (x = 2, 3, 4, 5) units are investigated on NLO‐related properties and structure‐performance relationships. Theoretical calculations uncover that the [Sx]2− (x = 2, 3, 4, 5) units are potential IR NLO FBUs with large polarizability anisotropy (δ), hyperpolarizability (β) and wide HOMO–LUMO gap. Fourteen crystals including [Sx]2− (x = 2, 3, 4, 5) units are calculated and analyzed. The results show that these units can result in a wide IR transmittance range, significant SHG effects, wide band gap Eg (Na2S4: Eg = 3.09 eV), and large birefringence Δn [BaS3 (P21212): Δn = 0.70]. More importantly, it is highlighted that the crystal materials including with [Sx]2− (x = 2, 3, 4, 5) groups are good candidates for the exploration of the outstanding IR NLO materials.

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Searching for silicate nonlinear optical materials by combining calculation and experiment

Abstract: Nonlinear optical (NLO) materials have been applied in many high technology fields. In this work, the first principles high-throughput screening pipeline (FHSP) has been used for searching NLO materials from...

Cited by 9 publications

References 41 publications

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

Li₁₃YGe₄O₁₆: A Mid-infrared Rare-Earth Germanate Nonlinear Optical Crystal Featuring a Broad Transmission Range and an Enlarged Band Gap

Polysulfide Anions [S_x]²⁻ (x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials

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Searching for silicate nonlinear optical materials by combining calculation and experiment

Abstract: Nonlinear optical (NLO) materials have been applied in many high technology fields. In this work, the first principles high-throughput screening pipeline (FHSP) has been used for searching NLO materials from...

Cited by 9 publications

References 41 publications

A new infrared nonlinear optical material BaZnGeS4 with a wide band gap and large nonlinear optical response

A new infrared nonlinear optical material BaZnGeS4 with a wide band gap and large nonlinear optical response

Li13YGe4O16: A Mid-infrared Rare-Earth Germanate Nonlinear Optical Crystal Featuring a Broad Transmission Range and an Enlarged Band Gap

Polysulfide Anions [Sx]2− (x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials

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Product

Resources

About

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

A new infrared nonlinear optical material BaZnGeS₄ with a wide band gap and large nonlinear optical response

Li₁₃YGe₄O₁₆: A Mid-infrared Rare-Earth Germanate Nonlinear Optical Crystal Featuring a Broad Transmission Range and an Enlarged Band Gap

Polysulfide Anions [S_x]²⁻ (x = 2, 3, 4, 5): Promising Functional Building Units for Infrared Nonlinear Optical Materials