The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material

Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO mat...

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Published inAdvanced science Vol. 9; no. 15; pp. e2106120 - n/a
Main Authors Wang, Peng, Chu, Yu, Tudi, Abudukadi, Xie, Congwei, Yang, Zhihua, Pan, Shilie, Li, Junjie
Format Journal Article
LanguageEnglish
Published Germany John Wiley & Sons, Inc 01.05.2022
John Wiley and Sons Inc
Wiley
Subjects
alkaline earth metals
chalcogenide
chalcopyrite‐like structures
Crystal structure
Design
Genetic algorithms
Lasers
nonlinear optical materials
Optical properties
Spectrum analysis
tetrahedral units
chalcogenide
tetrahedral units
alkaline earth metals
nonlinear optical materials
chalcopyrite-like structures
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Abstract Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa2Se4, has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa2Se4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy. The first defect‐chalcopyrite‐like alkali‐earth metal selenide IR NLO material DCL‐MgGa2Se4 with balanced SHG response and band gap is rationally designed and fabricated by a calculation and experiment combined strategy.
AbstractList Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite-like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect-CL (DCL) alkali-earth metal (AEM) selenide IR NLO material, DCL-MgGa Se , has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type-I phase-matching (PM) behavior and a wide IR transparent range. The results indicate that DCL-MgGa Se is a promising mid-to-far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy.
Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa2Se4, has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa2Se4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy. The first defect‐chalcopyrite‐like alkali‐earth metal selenide IR NLO material DCL‐MgGa2Se4 with balanced SHG response and band gap is rationally designed and fabricated by a calculation and experiment combined strategy.
Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa2Se4, has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa2Se4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy.
Abstract Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa 2 Se 4 , has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe 4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS 2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa 2 Se 4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy.
Abstract Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa2Se4, has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa2Se4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy.
Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like (CL) NLO crystals are suffering from their intrinsic drawbacks. Herein, the first defect‐CL (DCL) alkali‐earth metal (AEM) selenide IR NLO material, DCL‐MgGa 2 Se 4 , has been rationally designed and fabricated by a structure prediction and experiment combined strategy. The introduction of AEM tetrahedral unit MgSe 4 effectively widens the band gap of DCL compounds. The title compound exhibits a wide band gap of 2.96 eV, resulting in a high laser induced damage threshold (LIDT) of ≈3.0 × AgGaS 2 (AGS). Furthermore, the compound shows a suitable second harmonic generation (SHG) response (≈0.9 × AGS) with a type‐I phase‐matching (PM) behavior and a wide IR transparent range. The results indicate that DCL‐MgGa 2 Se 4 is a promising mid‐to‐far IR NLO material and give some insights into the design of new CL compound with outstanding IR NLO properties based on the AEM tetrahedra and the structure predication and experiment combined strategy. The first defect‐chalcopyrite‐like alkali‐earth metal selenide IR NLO material DCL‐MgGa 2 Se 4 with balanced SHG response and band gap is rationally designed and fabricated by a calculation and experiment combined strategy.
Author Wang, Peng
Li, Junjie
Xie, Congwei
Yang, Zhihua
Chu, Yu
Tudi, Abudukadi
Pan, Shilie
AuthorAffiliation 3 Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 143026 Russian Federation
1 CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Institute of Physics & Chemistry CAS Xinjiang Key Laboratory of Electronic Information Materials and Devices Urumqi 830011 P. R. China
2 Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 P. R. China
AuthorAffiliation_xml – name: 3 Skolkovo Institute of Science and Technology Skolkovo Innovation Center 3 Nobel Street Moscow 143026 Russian Federation
– name: 1 CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Institute of Physics & Chemistry CAS Xinjiang Key Laboratory of Electronic Information Materials and Devices Urumqi 830011 P. R. China
– name: 2 Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 P. R. China
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  organization: University of Chinese Academy of Sciences
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/35404514$$D View this record in MEDLINE/PubMed
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Issue 15
Keywords chalcogenide
tetrahedral units
alkaline earth metals
nonlinear optical materials
chalcopyrite-like structures
Language English
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PublicationDate 2022-05-01
PublicationDateYYYYMMDD 2022-05-01
PublicationDate_xml – month: 05
  year: 2022
  text: 2022-05-01
  day: 01
PublicationDecade 2020
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PublicationTitle Advanced science
PublicationTitleAlternate Adv Sci (Weinh)
PublicationYear 2022
Publisher John Wiley & Sons, Inc
John Wiley and Sons Inc
Wiley
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– name: John Wiley and Sons Inc
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SSID ssj0001537418
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Snippet Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite‐like...
Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial chalcopyrite-like...
Abstract Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial...
Abstract Design and fabrication of new infrared (IR) nonlinear optical (NLO) materials with balanced properties are urgently needed since commercial...
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SourceType Open Website
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StartPage e2106120
SubjectTerms alkaline earth metals
chalcogenide
chalcopyrite‐like structures
Crystal structure
Design
Genetic algorithms
Lasers
nonlinear optical materials
Optical properties
Spectrum analysis
tetrahedral units
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Title The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material
URI https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fadvs.202106120
https://www.ncbi.nlm.nih.gov/pubmed/35404514
https://www.proquest.com/docview/2668703890
https://search.proquest.com/docview/2649251967
https://pubmed.ncbi.nlm.nih.gov/PMC9130896
https://doaj.org/article/29b431cdb7334500b7473b5ed16fbc88
Volume 9
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