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RESEARCH PAPER · ACS Applied Materials & Interfaces · 2018

Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical Materials

Cong Hu, Bingbing Zhang, Bing‐Hua Lei, Shilie Pan, Zhihua Yang

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Advantageous Units in Antimony Sulfides: Exploration and Design of Infrared Nonlinear Optical MaterialsOriginalLi 8 NaRb 3 (SO 4 ) 6 ·2H 2 O as a new sulfate deep-ultraviolet nonlinear optical material93Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O18A review on the development of infrared nonlinear optical materials with triangular anionic groups38Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni)15Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)36ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences50Centric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials90K 2 [B 4 O 5 (OH) 4 ]·H 2 O and K 2 [B 4 O 5 (OH) 4 ]: two new hydrated potassium borates with isolated [B 4 O 5 (OH) 4 ] 2− units and different structural frameworks8Lone pair effects on ternary infrared nonlinear optical materials19Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)14Sn 2 B 7 O 12 F with a 2∞[B 14 O 24 ] 6− layer constructed from the unprecedented [B 7 O 16 ] 11− fundamental building block18First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS412DFT analysis on spectral and NLO properties of (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one; a d-π-A chalcone derivative and its docking studies as a potent hepatoprotective agent23NaCa5BO3(SiO4)2 with Interesting Isolated [BO3] and [SiO4] Units in Alkali- and Alkaline-Earth-Metal Borosilicates14Physical properties of alkali metals-based iodides via Ab-initio calculations11Chemical Flexibility of Mg in Pnictide Materials: Structure and Properties Diversity27Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides63Dielectric, piezoelectric and nonlinear optical properties of polar iodate BiO(IO3) from first-principles studies11Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates12[O 2 Pb 3 ] 2 (BO 3 )I: a new lead borate iodide with 1∞[O 2 Pb 3 ] double chains6A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 462Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer30Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates18The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons3A Promising Fluorooxoborate Framework with Flexibile Capability for Diverse Cations to Enhance the Second Harmonic Generation14Directionality of Pb2+ lone pair electrons dictated hemi‐directed coordination mode of methyl‐ and ferrocenylcarboxylate complexes3Lead Mixed Oxyhalides Satisfying All Fundamental Requirements for High‐Performance Mid‐Infrared Nonlinear Optical Materials164Lead Mixed Oxyhalides Satisfying All Fundamental Requirements for High‐Performance Mid‐Infrared Nonlinear Optical Materials55Rb21.89W32.66O108: An Excellent Mid- and Far-IR Nonlinear-Optical Material with a Wide Band Gap4The impact of Cs3Bi2Cl9 single crystal growth modality on its symmetry and morphology63Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations4Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation34Two Mixed-Anion Units of [GeOSe3] and [GeO3S] Originating from Partial Isovalent Anion Substitution and Inducing Moderate Second Harmonic Generation Response and Large Birefringence55Sn2B5O9Br as an Outstanding Bifunctional Material with Strong Second‐Harmonic Generation Effect and Large Birefringence84Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials95Synergism of multiple functional chromophores significantly enhancing the birefringence in layered non-centrosymmetric chalcohalides20BaTi(BO 3 ) 2 : an excellent birefringent material with highly coplanar isolated [BO 3 ] groups16Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)2Enhanced birefringence and suppressed second harmonic generation response mechanism in nonlinear optical materials via structural fine-tuning9Facile syntheses of silver thioantimonates exhibiting second-harmonic generation responses and large birefringence18Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability18ASb5S8 (A = K, Rb, and Cs): Thermal Switching of Infrared Nonlinear Optical Properties across the Crystal/Glass Transformation39First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability31SnPQ3 (Q = S, Se, S/Se): A Series of Lone-Pair Cationic Chalcogenophosphates Exhibiting Balanced NLO Activity Originating from SnQ8 Units49From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence53CsCu 3 SbS 4 : rational design of a two-dimensional layered material with giant birefringence derived from Cu 3 SbS 442Template-Directed Fabrication of Highly Efficient Metal–Organic Framework Photocatalysts202D Material‐Based Optical Biosensor: Status and Prospect251Second-Harmonic-Generation-Active Oxyhalides: CuSb2O3X (X = Cl, Br)17LaBS 3 revisited: a promising mid-infrared nonlinear optical material34Sn 9O 4Br 9X (X = Cl, Br): Two New Sn(II) Oxyhalides Exhibiting Large Birefringence Derived from Highly Distortive Polyhedra of Lone Pair Cations0First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F21First-principles study of the influence of lone pair electrons and molecular groups on the birefringence of phosphate and fluorophosphate13Potential optical functional crystals with large birefringence: Recent advances and future prospects322Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study20Ba2MAsQ5 (Q = S and Se) Family of Polar Structures with Large Second Harmonic Generation and Phase Matchability23Bi3TeBO9: A Promising Mid-Infrared Nonlinear Optical Crystal with a Large Laser Damage Threshold6Enhancements of Second Harmonic Generation and Birefringence in Traditional RbTiOPO4‐Type Crystals by Aliovalent Substitution of Ti Site1Large second harmonic generation in a penta-CdO 2 sheet exfoliated from its bulk phase16Noncentrosymmetric versus Centrosymmetric: Halogen Induced Variable Coordination Modes of Sn2+ and Structural Transition in Sn3B3O7X (X = Cl and Br)17A Cation-Driven Approach toward Deep-Ultraviolet Nonlinear Optical Materials17Salt-inclusion chalcogenides: Double functional moieties design strategy toward excellent nonlinear optical materials12Tailoring 5s2 lone pair-antibonding orbital interaction by Zr-doping to realize ultrahigh power factor in thermoelectric GeTe12Sn9O4Br9X (X = Cl, Br): Two new Sn(II) oxyhalides exhibiting large birefringence derived from highly distortive polyhedra of lone pair cations9Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides56Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin‐based Ternary Halides2Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique9Electronic structures and optical responses of Sb2S3, Ag2S, AgSbS2, and Ag3SbS3 compounds: an assessment of DFT calculations18Ca2Ln(BS3)(SiS4) (Ln = La, Ce, and Gd): Mixed Metal Thioborate‐Thiosilicates as Well‐Performed Infrared Nonlinear Optical Materials29Towards the design of oxychalcogenide materials as candidates for solar water- splitting photocatalysis0Emission Mechanism of Bright and Eco‐Friendly ZnSeTe Quantum Dots28Low Carrier Effective Masses in Photoactive Sr2Sb2O2Q3 (Q = S, Se): The Role of the Lone Pair17Cd8(BO3)4SiO4: Metal Cation Inducing the Formation of Isolated [BO3] and [SiO4] Units in Borate Silicate15Discovery of a new bimetallic borate with strong optical anisotropy activated by π-conjugated [B 2 O 5 ] units3Rare-earth-based chalcogenides and their derivatives: an encouraging IR nonlinear optical material candidate70Simple aliovalent cation substitution to induce strong optical anisotropy enhancement in a rare thioantimonate( v ) family3The effect of co-substitution of heterovalent ions Ga 3+ and Sb 5+ on nonlinear optical properties of phosphate crystals0The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation7Sb4O5I2: Enhancing Birefringence through Optimization of Sb/I Ratio for Alignment of Stereochemically Active Lone Pairs18Screening Large Birefringent Materials via Halogen Regulation in Ternary d0-Transition Metal Oxyhalides8Stereochemically Active Lone Pair Leads to Birefringence in the Vacancy Ordered Cs3Sb2Cl9 Perovskite Single Crystals13Exploring the nonlinear optical characteristics of supersalt-decorated graphyne via DFT analysis: unveiling quantum insights into light-matter interaction2Switching Product Selectivity in CO 2 Electroreduction via Cu−S Bond Length Variation53Switching Product Selectivity in CO2 Electroreduction via Cu−S Bond Length Variation3The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence1Li3Sb7Se12: A Pavonite Homologue with Ultralow Thermal Conductivity10First-principles study of three isomers of the large birefringent crystal Sb4O4F4: electronic structure and optical properties03Pb 8 O 7 I 2 ·2CsI: the salt-inclusion strategy enriches the structural chemistry in lead oxyhalides1Structural chemistry of antimony( iii ) oxalates with lone pairs: polyhedral distortion [SbO 4 F 2 ], π-conjugation [C 2 O 4 ], and birefringence tuning1Tuning birefringence in alkaline-earth metal oxyhalides through diverse mixed-cation coordination architectures1High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems0A theoretical study of face-specific alkali-metal-decorated gold (Au 8 ) tetrad clusters with enhanced electrical and nonlinear optical properties0AgEuPS4: Unlocking the Centrosymmetric Shackle of Rare-Earth Thiophosphates via Microscopic Distortion Cascading for Enhanced Second-Harmonic Generation Response0Diamond-like quaternary chalcogenides A2VAgS4 (A = K, Rb, Cs) as earth-abundant candidates for near-room-temperature thermoelectric waste-heat recovery: a first-principles study0

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  1. Li 8 NaRb 3 (SO 4 ) 6 ·2H 2 O as a new sulfate deep-ultraviolet nonlinear optical material

    Journal of Materials Chemistry C · 2018-01-01

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  2. Synthesis, crystal structures and nonlinear optical properties of polymorphism: α- and β-RbHgI3·H2O

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  3. A review on the development of infrared nonlinear optical materials with triangular anionic groups

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  4. Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni)

    Computational Materials Science · 2018-11-23

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  5. Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)

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  6. ABaSbQ 3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ 3 ligands regulating the magnitudes of birefringences

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  7. Centric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials

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  8. K 2 [B 4 O 5 (OH) 4 ]·H 2 O and K 2 [B 4 O 5 (OH) 4 ]: two new hydrated potassium borates with isolated [B 4 O 5 (OH) 4 ] 2− units and different structural frameworks

    New Journal of Chemistry · 2019-01-01

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  9. Lone pair effects on ternary infrared nonlinear optical materials

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  10. Metal-cation substitutions induced the enhancement of second harmonic generation in A 8 BS 6 (A = Cu, and Ag; B = Si, Ge, and Sn)

    New Journal of Chemistry · 2019-01-01

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  11. Sn 2 B 7 O 12 F with a 2∞[B 14 O 24 ] 6− layer constructed from the unprecedented [B 7 O 16 ] 11− fundamental building block

    Inorganic Chemistry Frontiers · 2019-01-01

    Zixiu Lu, Fangfang Zhang, Abudukadi Tudi, Zhizhong Zhang, Zhihua Yang, Shilie Pan

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  12. First-principles investigation of structural, electronic, optical and thermodynamic properties of KAg2SbS4

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  13. DFT analysis on spectral and NLO properties of (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one; a d-π-A chalcone derivative and its docking studies as a potent hepatoprotective agent

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  14. NaCa5BO3(SiO4)2 with Interesting Isolated [BO3] and [SiO4] Units in Alkali- and Alkaline-Earth-Metal Borosilicates

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  15. Physical properties of alkali metals-based iodides via Ab-initio calculations

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  16. Chemical Flexibility of Mg in Pnictide Materials: Structure and Properties Diversity

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  17. Designing excellent mid-infrared nonlinear optical materials with fluorooxo-functional group of d0 transition metal oxyfluorides

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  18. Dielectric, piezoelectric and nonlinear optical properties of polar iodate BiO(IO3) from first-principles studies

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  19. Lone pair electron effect induced differences in linear and nonlinear optical properties of bismuth borates

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  20. [O 2 Pb 3 ] 2 (BO 3 )I: a new lead borate iodide with 1∞[O 2 Pb 3 ] double chains

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  21. A highly distorted HgS 4 tetrahedron-induced moderate second-harmonic generation response of EuHgGeS 4

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  22. Ba(B 2 OF 3 (OH) 2 ) 2 with well-ordered OH/F anions and a unique B 2 OF 3 (OH) 2 dimer

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  23. Large optical polarizability causing positive effects on the birefringence of planar-triangular BO 3 groups in ternary borates

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  31. Hierarchical Contribution of Anions to Second Harmonic Generation in A2HgI4 (A = Na, Ag, Cu) Regulated Dramatically by Metal Cations

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  32. Ba(MoO2F)2(XO3)2 (X = Se and Te): First Cases of Noncentrosymmetric Fluorinated Molybdenum Oxide Selenite/Tellurite Through Unary Substitution for Enlarging Band Gaps and Second Harmonic Generation

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  33. Two Mixed-Anion Units of [GeOSe3] and [GeO3S] Originating from Partial Isovalent Anion Substitution and Inducing Moderate Second Harmonic Generation Response and Large Birefringence

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  34. Sn2B5O9Br as an Outstanding Bifunctional Material with Strong Second‐Harmonic Generation Effect and Large Birefringence

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  35. Recent Achievements in Lone-Pair Cation-Based Infrared Second-Order Nonlinear Optical Materials

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

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  37. BaTi(BO 3 ) 2 : an excellent birefringent material with highly coplanar isolated [BO 3 ] groups

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  38. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

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  39. Distinctive modulation of optical anisotropy by halogens in α/β-Cd–P–X (X = Cl, Br, and I)

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  40. Enhanced birefringence and suppressed second harmonic generation response mechanism in nonlinear optical materials via structural fine-tuning

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  41. Facile syntheses of silver thioantimonates exhibiting second-harmonic generation responses and large birefringence

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  42. Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability

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  44. First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability

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  45. SnPQ3 (Q = S, Se, S/Se): A Series of Lone-Pair Cationic Chalcogenophosphates Exhibiting Balanced NLO Activity Originating from SnQ8 Units

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  46. From CeF2(SO4)·H2O to Ce(IO3)2(SO4): Defluorinated Homovalent Substitution for Strong Second-Harmonic-Generation Effect and Sufficient Birefringence

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  47. CsCu 3 SbS 4 : rational design of a two-dimensional layered material with giant birefringence derived from Cu 3 SbS 4

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  48. Template-Directed Fabrication of Highly Efficient Metal–Organic Framework Photocatalysts

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  49. 2D Material‐Based Optical Biosensor: Status and Prospect

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  50. Second-Harmonic-Generation-Active Oxyhalides: CuSb2O3X (X = Cl, Br)

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