A Systematic Study on the Optoelectronic and Elastic Properties of Cu-Based Ternary Chalcogenides: Using Ab-Initio Approach

Abubakr, Muhammad; Abbas, Zeesham; Rehman, Shania; Hassan, Najam Ul; Khan, Muhammad Asghar; Kim, Honggyun; Kim, Deok‐kee; Khan, Muhammad Farooq

doi:10.2139/ssrn.4183205

Cited by 1 publication

(2 citation statements)

References 34 publications

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“…As one of the important aspects of this study is to account for the optical properties of functional materials [113–118], hence detailed analyses of the frontier molecular orbitals (FMO, mostly responsible for ground to excited state charge transfer transitions for each molecule) were carried out from the population analyses. Also, population analyses for all molecules were used to visualize electrostatic potential (MEP or ESP) maps [119, 120].…”

Section: Methodsmentioning

confidence: 99%

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Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Pant,

Sitha

2024

Int J of Quantum Chemistry

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A series of zwitterions with varying bridges, connecting N‐methyl pyridinium acceptor, with phenolate donor, are investigated using various methodologies like, HF, B3LYP, CAM‐B3LYP and ωB97xD. In this systematic study effects of various mono aromatic rings as bridges, on the response properties like, the dipole moments (μ), polarizabilities (α), hyperpolarizabilities (β) and adiabatic absorptions were analyzed using CPHF and TDDFT (or TDHF) theories. Compared to many traditional bridges, as well as without a bridge, enhanced nonlinear optical (2ND order NLO) responses were observed for these aromatically bridged zwitterions (with benzene ring as bridge ~5.3 times and ~7.9 times enhanced hyperpolarizabilities were observed compared to either the ethylene bridge or without any bridge cases, respectively). Also, many significant differences and large enhancements in response properties were observed compared to our earlier works on non‐zwitterionic system (~4.3 times enhanced hyperpolarizability—benzene as bridge case). For some bridge cases, 10‐ to 15‐fold enhanced hyperpolarizabilities were observed compared to without any bridge case. This work reports a class of non‐TICT chromophores, promoting bridge aromaticity control on structure–property correlation, as a suitable and efficient chromophore design strategy to create a wide range of function molecular chromophores. Also, unidirectional natures of response properties and large dipole moments can make these zwitterions suitable 1D‐molecular materials for various contemporary technological applications, as poled polymer‐based materials.

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Section: Methodsmentioning

confidence: 99%

“…As one of the important aspects of this study is to account for the optical properties of functional materials [113][114][115][116][117][118], hence detailed analyses of the frontier molecular orbitals (FMO, mostly responsible for ground to excited state charge transfer transitions for each molecule)…”

Section: Methodsmentioning

confidence: 99%

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Pant,

Sitha

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

A Systematic Study on the Optoelectronic and Elastic Properties of Cu-Based Ternary Chalcogenides: Using Ab-Initio Approach

Cited by 1 publication

References 34 publications

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

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