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RESEARCH PAPER · Chemistry of Materials · 2020

First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates

Bingbing Zhang, Xiaodong Zhang, Jin Yu, Ying Wang, Kui Wu, Ming‐Hsien Lee

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First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to BoratesOriginalFinding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification79Layered oxide B2S2O9 with a deep-ultraviolet band gap and a strong and robust second-harmonic generation32From silicates to oxonitridosilicates: improving optical anisotropy for phase-matching as ultraviolet nonlinear optical materials47Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41NLO evaluation on opto-electronic application and chemical potential oscillation analysis of 2-Chloro-4-nitro-N-methylaniline crystal using crystallographic, spectroscopic and theoretical tools4Defect Physics of Ternary Semiconductor Zn Ge P 2 with a High Density of Anion-Cation Antisites: A First-Principles Study30Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance43Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance6A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations71A Deep‐UV Nonlinear Optical Borosulfate with Incommensurate Modulations13Borosilicate Crystal LaBSiO5: A New Promising Ultraviolet Quasiphase Matching Material31Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61The application and development of the first principles calculation in nonlinear optical materials1La 3 Ga 3 Ge 2 S 3 O 10 : An Ultraviolet Nonlinear Optical Oxysulfide Designed by Anion‐Directed Band Gap Engineering63La3Ga3Ge2S3O10: An Ultraviolet Nonlinear Optical Oxysulfide Designed by Anion‐Directed Band Gap Engineering18Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals35From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence53K 2 S 4 O 6 : improving birefringence and nonlinear optical properties with the [O 3 S–S–S–SO 3 ] 2− group5Linear unit BN 2 : a novel birefringence-enhanced fundamental module with sp orbital hybridization9Stability and fundamental properties of Cu x O 1− x as optoelectronic functional materials4Basic formulation and first-principles implementation of nonlinear magneto-optical effects42Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence56The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material104Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study29Screening Nitrides with High Debye Temperatures as Nonlinear Optical Materials19Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)12Alkali metal sulfate: A new non-π-conjugated deep-ultraviolet quasi-phase matching crystal27An Optimized KBe2BO3F2‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity22Phosphites: A Nonlinear Optical Materials System with a Wide Band Gap and Moderate Second-Harmonic Generation Effect27AIB3IIC3IIIQ8VI: A New Family for the Design of Infrared Nonlinear Optical Materials by Coupling Octahedra and Tetrahedra Units152Rb 2 CdSi 4 S 10 : novel [Si 4 S 10 ] T2-supertetrahedra-contained infrared nonlinear optical material with large band gap79Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials7A new infrared nonlinear optical material BaZnGeS 4 with a wide band gap and large nonlinear optical response34Hydroxyfluorooxoborate (NH 4 )[C(NH 2 ) 3 ][B 3 O 3 F 4 (OH)] for exploring the effects of cation substitution on structure and optical properties26Searching for silicate nonlinear optical materials by combining calculation and experiment17Machine Learning Regression Model for Predicting the Formation Energy of Nonlinear Optical Crystals5Recent progress in ultraviolet and deep-ultraviolet nonlinear optical aluminoborates17Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides12Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides48Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials18Machine Learning Classification Model for Screening of Infrared Nonlinear Optical Crystals6Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response75NaCl·CH4N2O·H2O: An Organic–Inorganic Hybrid Ultraviolet Nonlinear Optical Crystal with Optimized Comprehensive Properties8Heterologous Isomorphic Substitution Induces Optical Property Enhancement for Deep-UV Crystals: a Case in Rb[B3O3F2(OH)2]10Double alkaline earth metals sulfide SrMgGeS4 with high laser-induced damage threshold and strong second-harmonic generation29Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18Interpretable machine learning for materials design50A prediction-driven database to enable rapid discovery of nonlinear optical materials46Toward Sustainable Ultrawide Bandgap van der Waals Materials: An ab initio Screening Effort52Optimal decision-making in high-throughput virtual screening pipelines11ZnGa 2 S 4 : an infrared nonlinear optical material with large second‐harmonic generation response and wide band gap28A Machine Learning Study on High Thermal Conductivity Assisted to Discover Chalcogenides with Balanced Infrared Nonlinear Optical Performance58Fluorination Strategy Towards Symmetry Breaking of Boron‐centered Tetrahedron for Poly‐fluorinated Optical Crystals15Fluorination Strategy Towards Symmetry Breaking of Boron‐centered Tetrahedron for Poly‐fluorinated Optical Crystals70Discovery of a new bimetallic borate with strong optical anisotropy activated by π-conjugated [B 2 O 5 ] units3Predictive nonlinear optical crystal formation energy regression model based on convolutional neural networks5Structural strategy for advancing nonlinear optical effects in 1D-[MX 2 ] ∞ chains: internal distortion and atomic types2Li+(3)Mg−: A new alkaline earthide with large nonlinear optical response0Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering124Unearthing Superior Inorganic UV Second‐Order Nonlinear Optical Materials: A Mineral‐Inspired Method Integrating First‐Principles High‐Throughput Screening and Crystal Engineering4Design of deep-ultraviolet zero-order waveplate materials using LiB3O5 as the template8DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response5Second-harmonic generation tensors from high-throughput density-functional perturbation theory15(C3N2H5)B3O3F2(OH)2: Realizing Large Birefringence via a Synergistic Effect between Anion F/OH‐Ratio Optimization and Cation Activation25Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering61Sulfate Derivatives with Heteroleptic Tetrahedra: New Deep‐Ultraviolet Birefringent Materials in which Weak Interactions Modulate Functional Module Ordering4Unbiased screening of deep-ultraviolet and mid-infrared nonlinear optical crystals: Long-neglected covalent and mixed-cation motifs9C6N7(NH2)3·H3PO4: Strong Second Harmonic Generation and Giant Birefringence Benefiting from Amino Substitution Strategy24Investigations of structure, thermal stability and optical properties of a new NLO crystal (C3H5N2)+(CF3COO)-0K3Y3(BO3)4: A Potential UV Nonlinear-Optical Crystal Designed by a Chemical Substitution Strategy14K4Cd3Ge4O13: A Congruent-Melting Germanate Nonlinear Optical Crystal with a Moderate Second-Harmonic Generation Intensity and Broad Transparent Window2Machine Learning Guided Discovery of Non‐Linear Optical Materials14Computer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Exploration of nonlinear optical materials by introducing information science4Li 2 CeRbB 18 O 30 and Li 2 Cs 2 SrB 18 O 30 : promising low-birefringence materials for UV and deep UV zero-order waveplates4层状结构深紫外非线性光学晶体研究进展（特邀）2磷属红外非线性光学晶体带隙调控的可能策略（特邀）5AI2Mg3Ga12S22 (AI = K, Rb): T2-type supertetrahedra coupled with [MgS6] octahedra for designing wide-band gap infrared nonlinear optical materials with well-balanced properties16First-Principles High-Throughput Screening and Experimental Verification of III-VIB Transition Metal Chalcogenides Nonlinear Optical Crystals15AI4NLO: An Integrated Data Platform for Machine Learning-Driven Exploration of Inorganic Nonlinear Optical Materials8First-Principles High-Throughput Screening Combined with Experimental Synthesis to Find Vanadate Nonlinear Optical Material BiCa2VO64NH4PO3HCH3 and NH4PO3CH2NH3: Two Phosphate Derivatives with Deep-UV Cutoff Edges and Moderate Birefringence1A Series of Pentanary Rare-Earth Oxysulfides Obtained by Heterovalent Cation and Anion Cosubstitution Exhibiting Nonlinear Optical Activity and Ultrawide Band Gaps1CaYIIIS 4 (III = Ga, In): Two Olivine-Type Compounds Exhibiting Exceptional Birefringence Properties1Comprehensive Study of Sr2Ni(BO3)2 Nanoparticles: Synthesis, Crystal Structure, Magnetic Evolution, and Dielectric Performance0Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4[Rb 4 Cl][Cd 11 In 9 Se 26 ]: a salt inclusion chalcogenide with a diamond-like framework for infrared nonlinear optics0LnMg 6 Ga 6 S 16 (Ln = Nd, Sm), two bifunctional optical materials exhibiting both nonlinear optical and photoluminescent properties0Ca6Ln12O9(BO3)10 (Ln = La-Gd) - new members of NLO borates family0Computer-aided search and targeted synthesis of infrared nonlinear optical materials in tin-containing sulfides0Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials3A Polar Cerium Iodate Ce 2 (IO 3 ) 6 (H 2 O) with a Strong Second-Harmonic Generation Response in Trivalent Ce-Based Materials1CdY 2 Si 2 S 8 : A Wide Bandgap IR NLO Material with d 10 Metal-Induced Structure Transformation from CS to NCS1Recent advances, challenges and future perspectives of polycyclic aromatic hydrocarbons as materials for metal-ion batteries – A comprehensive review1K 3 Mg 2 [K 6 MgCl 3 ][Ga 20 S 36 ]: A Diamond-like Framework Based on Mixed-Type Supertetrahedra for Excellent Nonlinear Optical Property1High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification6High‐Performance Infrared Nonlinear Optical Crystals Discovery Guided by High‐Throughput Computation, Machine Learning, and Experimental Verification2Entropy‐Driven Structural Modulation Enables High‐Efficiency Nonlinear Optical Performance in Defective Wurtzite Selenides2AVP2S7 (A = K, Rb): Dual-Optimized Infrared Nonlinear Optical Thiophosphates via Heterovalent-Substitution-Driven Symmetry Breaking and Reinforced Interlayer Interactions0NaGa2PS6: A Noncentrosymmetric Thiophosphate with Wide Band Gap and High Laser-Induced Damage Threshold0Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation0Coordination chemistry of Sb(III)-based optical crystals: from lone-pair-induced distortion to birefringence and second-harmonic generation0

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  4. Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides

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  34. Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials

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  39. Recent progress in ultraviolet and deep-ultraviolet nonlinear optical aluminoborates

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  42. Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

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  43. Machine Learning Classification Model for Screening of Infrared Nonlinear Optical Crystals

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  44. Zn 2 HgP 2 S 8 : A Wide Bandgap Hg‐Based Infrared Nonlinear Optical Material with Large Second‐Harmonic Generation Response

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  45. NaCl·CH4N2O·H2O: An Organic–Inorganic Hybrid Ultraviolet Nonlinear Optical Crystal with Optimized Comprehensive Properties

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  46. Heterologous Isomorphic Substitution Induces Optical Property Enhancement for Deep-UV Crystals: a Case in Rb[B3O3F2(OH)2]

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  47. Double alkaline earth metals sulfide SrMgGeS4 with high laser-induced damage threshold and strong second-harmonic generation

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  48. Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system

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  49. Interpretable machine learning for materials design

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  50. A prediction-driven database to enable rapid discovery of nonlinear optical materials

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