Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

Article Engineering, Electrical & Electronic

Theoretical study of 36Adz based alkaline earthides M+(36Adz)M- (M+ = Li & Na; M- = Be, Mg & Ca) with remarkable nonlinear optical response

Annum Ahsan et al.

Summary: The design and investigation of alkaline earthides using the 3(6)Adz complexant has revealed their high hyperpolarizabilities and low energy characteristics, making them suitable for high-performance nonlinear optical materials.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2023)

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Article Chemistry, Multidisciplinary

Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction

Ahmed Bilal Shah et al.

Summary: In this study, the hydrogen dissociation reaction on the transition metal doped carbon nitride (C2N) surface is theoretically studied through single atom catalysis. Results revealed that the Fe@C2N surface is the most suitable catalyst for H-2 dissociation reaction with an activation barrier of 0.36 eV, which is comparably better than already reported noble metal catalysts.

NANOMATERIALS (2023)

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Article Chemistry, Physical

Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study

Sehrish Sarfaraz et al.

Summary: Transition metal doped carbon materials, such as carbon nanotubes and fullerenes, have been extensively studied for hydrogen adsorption and storage applications. In this work, transition metal doped C24 complexes were designed as single atom catalysts for hydrogen dissociation. The highest adsorption energy was calculated for the Mn@C24 catalyst, indicating its high thermodynamic stability. The Mn@C24 catalyst also showed the best catalytic activity for hydrogen dissociation in both gas phase and aqueous media.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2023)

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Article Chemistry, Physical

Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O

Rima Gheribi et al.

Summary: In this paper, a novel hybrid compound based on tin fluoride was synthesized and characterized using various analytical techniques. The compound exhibits a three-dimensional network structure and high hyper-Rayleigh scattering first hyperpolarizability, making it suitable for optoelectronic and optical devices.

JOURNAL OF MOLECULAR STRUCTURE (2022)

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Article Materials Science, Multidisciplinary

Theoretical insights into the nonlinear optical properties of cyclotriphosphazene (P3N3Cl6), tris(4-hydroxyphenyl) ethane and their various inorganic-organic hybrid derivatives

Majid Basharat et al.

Summary: With the rapid developments of computational methods, it is now possible to effectively predict the properties and underlying reasons of materials. This study systematically investigated the relationships between properties and energy gaps of inorganic-organic hybrid compounds and their derivatives, providing guidance for designing new materials through computational methods.

JOURNAL OF MATERIALS SCIENCE (2022)

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Article Chemistry, Physical

DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene

Sehrish Sarfaraz et al.

Summary: This study explores the selectivity and sensitivity of C2N surface against nitro-aromatic analytes. The results show that C2N surface is sensitive to all nitro-aromatic compounds, with the highest sensitivity observed for trinitrobenzene.

JOURNAL OF MOLECULAR LIQUIDS (2022)

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Article Chemistry, Physical

Organic ligand mediated evolution from aluminum-based superalkalis to superatomic molecules and one-dimensional nanowires

Jun Li et al.

Summary: The study demonstrates the impact of 1,4-phenylene diisocyanide ligand on aluminum-based clusters, showing that the ligand can reduce ionization potentials and form superalkali species, and also act as a bridge linking different clusters to form superatomic molecules and nanowires, enhancing their nonlinear optical responses.

NANO RESEARCH (2022)

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Article Biochemical Research Methods

Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study

Naveen Kosar et al.

Summary: This study presents a detailed comparative analysis on the properties of alkalis and superalkalis doped twisted graphene complexes, showing that superalkalis complexes exhibit higher first hyperpolarizability values and potential applications. Additionally, the static hyperpolarizability further increases under the influence of applied electric field.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)

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Article Biochemistry & Molecular Biology

Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups

Bruno Hori Barboza et al.

Summary: Conjugated polymers have been considered promising candidates for chemical sensors due to their high versatility of synthesis, low cost, and suitable optoelectronic properties. Electronic structure calculations were employed to evaluate a set of branched PT derivatives for chemical sensor applications, showing that an appropriate choice of side groups can lead to improved sensorial properties. Among the tested compounds, PT-CN derivative was identified as the most promising for high sensitive chemical sensors towards SO2 and NH3 analytes.

JOURNAL OF MOLECULAR MODELING (2021)

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Article Biochemical Research Methods

Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M' (M, M'=Li, Na, K)

Atazaz Ahsin et al.

Summary: The studied superalkali clusters NM3M' show thermodynamic stability and excellent nonlinear optical properties, with the NK4 cluster exhibiting the highest static second hyperpolarizability. Calculations demonstrate significant values in hyper Rayleigh scattering, Pockel's effect, and other nonlinear optical phenomena for these clusters.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)

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Review Materials Science, Multidisciplinary

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

Rehana Bano et al.

Summary: Nonlinear optical (NLO) materials have wide applications in science and technology, with recent research focusing on computational designing and experimental synthesis of new NLO materials. Various strategies have been devised to enhance the NLO response of materials, including the introduction of excess electrons for noncentrosymmetric design. These developments have led to advancements in NLO materials for optoelectronics.

FRONTIERS IN MATERIALS (2021)

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Article Materials Science, Multidisciplinary

Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenes

Djebar Hadji

Summary: This paper studied the structure, dipole moment, polarizability, and static first hyperpolarizability of linear phosphazenes, and considered the relationship between nonlinear optical properties and energy gaps. The results showed that the omega B97X-D functional gave a higher static first hyperpolarizability compared to other DFT levels, and an inverse relationship was found between HOMO-LUMO gaps and beta(tot). The theoretical study confirmed the suitability of these phosphazenes for optoelectronic and optical devices.

MATERIALS CHEMISTRY AND PHYSICS (2021)

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Article Biochemical Research Methods

Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response

Atazaz Ahsin et al.

Summary: A class of excess electron oxacarbon superalkali clusters with intriguing nonlinear optical response and remarkable electronic properties are explored. The clusters exhibit excellent thermodynamic and electronic stability, along with superior nonlinearity. The key factor controlling the first hyperpolarizability is found to be the excitation energy.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2021)

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Article Chemistry, Multidisciplinary

Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one

T. Bensafi et al.

Summary: In this study, a new compound was synthesized by Knoevenagel condensation and characterized using various techniques. The molecular structure and optical properties of the compound were investigated with density functional theory, showing good nonlinear optical activity. The resulting compound exhibited high hyper-Rayleigh scattering first hyperpolarizability, making it suitable for optoelectronic and optical devices.

JOURNAL OF SULFUR CHEMISTRY (2021)

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Article Chemistry, Multidisciplinary

Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties

Amna Bibi et al.

Summary: This study systematically explored the optoelectronic, charge transfer, and nonlinear optical properties of different bis(dicyanomethylene) end-functionalized quinoidal oligothiophenes through quantum chemical calculations. The results showed that the NLO properties are significantly dependent on the linking modes of thiophene rings and chain length.

ACS OMEGA (2021)

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Article Materials Science, Multidisciplinary

Nonlinear optical response of resonantly driven polaron-polaritons

Aleksi Julku et al.

Summary: In this study, exciton polaritons in two-dimensional semiconductors inside microcavities were investigated, and it was found that electrons strongly influence the collective properties of polaron-polaritons due to the dependence of their energy and interaction on electron density, leading to strong nonlinear effects. Stable and unstable regimes of polaron-polaritons were identified through the calculation of their excitation spectrum, resulting in prominent hysteresis effects when electron density varied. These results are expected to be observable using current experimental technology.

PHYSICAL REVIEW B (2021)

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Article Chemistry, Physical

Ferrocene conjugated donor-p-acceptor malononitrile dimer: Synthesis, theoretical calculations, electrochemical, optical and nonlinear optical studies

Selvam Prabu et al.

JOURNAL OF MOLECULAR STRUCTURE (2020)

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Article Chemistry, Physical

Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study

Marika Savarese et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Nanoscience & Nanotechnology

Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study

Faizan Ullah et al.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2020)

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Article Chemistry, Multidisciplinary

Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives

Asma Merouane et al.

MONATSHEFTE FUR CHEMIE (2020)

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Article Biochemical Research Methods

Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study

Atazaz Ahsin et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

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Review Materials Science, Multidisciplinary

High-performance organic second- and third-order nonlinear optical materials for ultrafast information processing

Jieyun Wu et al.

JOURNAL OF MATERIALS CHEMISTRY C (2020)

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Article Biochemical Research Methods

Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study

Saira Sajjad et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

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Article Chemistry, Physical

Coinage metalides: a new class of excess electron compounds with high stability and large nonlinear optical responses

Xiang-Hui Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Article Optics

Second and third-order NLO response of 2-amino-5-nitropyridinium tetrafluoroborate

G. Muruganandi et al.

OPTIK (2019)

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Article Optics

Effect of (super)alkali doping on the electronic and second-order nonlinear optical properties of graphitic C3N4

Na Hou et al.

OPTIK (2019)

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Article Chemistry, Physical

First theoretical study of linear and nonlinear optical properties of diphenyl ferrocenyl butene derivatives

Djebar Hadji et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

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Article Chemistry, Physical

Theoretical study on design of novel superalkalis doped graphdiyne: A new donor-acceptor (D-π-A) strategy for enhancing NLO response

Kiran Shehzadi et al.

APPLIED SURFACE SCIENCE (2019)

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Article Chemistry, Physical

Giant enhancement of electronic polarizability and the first hyperpolarizability of fluoride-decorated graphene versus graphyne and graphdiyne: insights from ab initio calculations

Xiaojun Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

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Article Chemistry, Multidisciplinary

A nonlinear optical switch induced by an external electric field: inorganic alkaline-earth alkalide

Bo Li et al.

RSC ADVANCES (2019)

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Article Chemistry, Multidisciplinary

First Principles Investigation of the Polarizability and First Hyperpolarizability of Anhydride Derivatives

Djebar Hadji et al.

CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Multidisciplinary

Structural, electrical and optical properties of Lin@C20 (n=1-6) nanoclusters

Zohreh Khajehali et al.

COMPTES RENDUS CHIMIE (2018)

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Article Chemistry, Physical

Linear correlation between DSSC efficiency, intramolecular charge transfer characteristics, and NLO properties - DFT approach

Dinesh S. Patil et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

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Article Chemistry, Physical

Alkaline-earthide: A new class of excess electron compounds Li-C6H6F6-M (M = Be, Mg and Ca) with extremely large nonlinear optical responses

Jianhua Hou et al.

CHEMICAL PHYSICS LETTERS (2018)

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Article Chemistry, Physical

Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands

Djebar Hadji et al.

THEORETICAL CHEMISTRY ACCOUNTS (2018)

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Article Chemistry, Inorganic & Nuclear

Can Coinage Metal Atoms Be Capable of Serving as an Excess Electron Source of Alkalides with Considerable Nonlinear Optical Responses?

Wei-Ming Sun et al.

INORGANIC CHEMISTRY (2017)

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Article Chemistry, Physical

Pyrrole-thiazole based push-pull chromophores: An experimental and theoretical approach to structural, spectroscopic and NLO properties of the novel styryl dyes

Kishor G. Thorat et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2017)

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Article Polymer Science

Physicochemical and Luminescent Properties of Copolymers Composed of Three Monomers: Polythiophenes Based on 3-Hexylthiophene and 3,4-Ethylenedioxythiophene

Marco Antonio Ramirez-Gomez et al.

INTERNATIONAL JOURNAL OF POLYMER SCIENCE (2017)

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Article Materials Science, Multidisciplinary

Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory

Michael Friedrich et al.

PHYSICAL REVIEW MATERIALS (2017)

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Review Chemistry, Multidisciplinary

Metal-organic frameworks as competitive materials for non-linear optics

L. R. Mingabudinova et al.

CHEMICAL SOCIETY REVIEWS (2016)

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Review Chemistry, Multidisciplinary

Conjugated microporous polymers with distinctive π-electronic properties exhibiting enhanced optical applications

Jing Tan et al.

CHINESE CHEMICAL LETTERS (2016)

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Review Chemistry, Inorganic & Nuclear

Recent development of metal borate halides: Crystal chemistry and application in second-order NLO materials

Ying Wang et al.

COORDINATION CHEMISTRY REVIEWS (2016)

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Article Chemistry, Physical

Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors

Salma Bibi et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

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Article Chemistry, Physical

Multidecker Sandwich Cluster VnBen+1 (n=1, 2, 3,4) as a Polarizable Bridge for Designing 1D Second-Order NLO Chromophore: Metal-π Sandwich Multilayer Structure as a Particular Charge-Transfer Axis for Constructing Multidimensional NLO Molecules

Shu-Jian Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

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Article Chemistry, Physical

Role of Excess Electrons in Nonlinear Optical Response

Rong-Lin Zhong et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Article Chemistry, Physical

Coumarin-based donor-π-acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism

Supawadee Namuangruk et al.

THEORETICAL CHEMISTRY ACCOUNTS (2015)

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Article Chemistry, Multidisciplinary

Insights on spin polarization through the spin density source function

Carlo Gatti et al.

CHEMICAL SCIENCE (2015)

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Article Chemistry, Physical

Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals

Habib Ullah et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

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Article Physics, Condensed Matter

Polaron effects on nonlinear optical rectification in asymmetrical Gaussian potential quantum wells with applied electric fields

Jinghe Wu et al.

PHYSICA B-CONDENSED MATTER (2014)

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Article Materials Science, Multidisciplinary

Theoretical insight of polypyrrole ammonia gas sensor

Habib Ullah et al.

SYNTHETIC METALS (2013)

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Article Physics, Applied

Second order nonlinear optical properties of AIBIIIC2VI chalcopyrite semiconductors

V. Kumar et al.

APPLIED PHYSICS LETTERS (2012)

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Article Chemistry, Physical

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

Katsuki Okuno et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2012)

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Article Chemistry, Inorganic & Nuclear

Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrafluorothiophenes as monomers for new conducting polymers

Saeed Jameh-Bozorghi et al.

JOURNAL OF FLUORINE CHEMISTRY (2011)

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Article Chemistry, Physical

On Koopmans' theorem in density functional theory

Takao Tsuneda et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Biochemistry & Molecular Biology

DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines

Przemyslaw Krawczyk

JOURNAL OF MOLECULAR MODELING (2010)

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Article Chemistry, Physical

DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: Structure-function relationships and solvent effects

Paulo J. Mendes et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)

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Article Chemistry, Physical

Lithium Salt Electride with an Excess Electron Pair-A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability

Fang Ma et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Article Chemistry, Multidisciplinary

Electronic structure and hydrogen bond in the crystal of paracetamol drugs

Guang-Wen An et al.

STRUCTURAL CHEMISTRY (2008)

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Review Chemistry, Physical

Theoretical investigation of excited states of oligothiophenes and of their monocations

Ulrike Salzner

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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Article Chemistry, Physical

Investigations of nonlinear optical (NLO) properties of Fe, Ru and Os organometallic complexes using high accuracy density functional theory (DFT) calculations

IC de Silva et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)

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Article Chemistry, Multidisciplinary

The structure and the large nonlinear optical properties of Li@Calix[4]pyrrole

W Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

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Review Chemistry, Organic

Theoretical design of conjugated organic polymers

U Salzner

CURRENT ORGANIC CHEMISTRY (2004)

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Article Chemistry, Physical

Nonlinear optical (NLO) properties of novel organometallic complexes: high accuracy density functional theory (DFT) calculations

PS Liyanage et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)

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Review Chemistry, Multidisciplinary

Second-order nonlinear optical properties of transition metal complexes

S Di Bella

CHEMICAL SOCIETY REVIEWS (2001)

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Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons

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