Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

S. Resan; M. Al-Anber

doi:10.29196/jubpas.v31i3.4831

Article Details

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Authors:

S. Resan | M. Al-Anber

Publisher:

University of Babylon

Journal:

JOURNAL OF UNIVERSITY OF BABYLON for Pure and Applied Sciences Vol.31 Issue 3, pp.95-107

Document Type:

Article

Publication Date:

9/2023

Document Language:

English

Document ID (Org No.):

2001383160

pISSN:

2312-8135

DOI:

10.29196/jubpas.v31i3.4831

Keywords:

Abstract:

 Background:
Many organic compounds are studied because of their nonlinear optical properties, which are crucial in photonics, optical switches, modulators, optical data storage, and other devices that use light to transport information. In experimental and theoretical researches, nonlinear optical phenomena, primarily resulting from interactions between matter and strong electric fields, have received considerable attention. Materials like these have numerous applications in science, engineering, and technology.
Materials and Methods: Fullerene 20 has been adopted as an electron donor, which was considered an NLO molecular material, while the thieno[2,3-c]pyrrole-4,6(5H)-dione has been adopted as an electron acceptor. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 (FTPDF), as D-A-D, has been designed for nonlinear optical applications. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 (FTPDF) was studied to determine its linear and nonlinear optical properties. For FTPDF, nonlinear optical properties were calculated with DFT/B3LYP using the basis set 6-31G(d,p). Various quantum calculations determine the structural and symmetry properties of Fullerene20-thieno[2،3-c]pyrrole-4،6(5H)-dione-fullerene20.
Results: The rotation increases the electric dipole moment µtot, average linear polarizability αo and the first hyperpolarizability βtot. And the anisotropic polarizability ∆α is smaller than the average polarizability, and the present structure has few deviations from spherical symmetry. FTPDF shows µx-switch behavior. In particular, the rotation can raise the possibility for a new type of molecular βx-switch.
Conclusion: The Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) energies estimated by DFT for the investigated molecules have been reported here. Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 has an increased first hyperpolarizability, making it a novel material suitable for the development of optoelectronic devices.

Article Details

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Authors:

S. Resan | M. Al-Anber

Publisher:

University of Babylon

Journal:

JOURNAL OF UNIVERSITY OF BABYLON for Pure and Applied Sciences Vol.31 Issue 3, pp.95-107

Document Type:

Article

Publication Date:

9/2023

Document Language:

English

Document ID (Org No.):

2001383160

pISSN:

2312-8135

DOI:

10.29196/jubpas.v31i3.4831

Nonlinear optical properties

Intramolecular charge transfer

Rotation of angles

Optoelectronics

Molecular switching

Issues

Article Details

Design of Fullerene20-thieno[2,3-c]pyrrole-4,6(5H)-dione-fullerene20 for Opto-nonlinear applications: Quantum Mechanical Study

Authors: S. Resan | M. Al-Anber

Publisher: University of Babylon

Journal: JOURNAL OF UNIVERSITY OF BABYLON for Pure and Applied Sciences Vol.31 Issue 3, pp.95-107

Document Type: Article

Publication Date: 9/2023

Document Language: English

Document ID (Org No.): 2001383160

pISSN: 2312-8135

DOI: 10.29196/jubpas.v31i3.4831

Nonlinear optical properties

Intramolecular charge transfer

Rotation of angles

Optoelectronics

Molecular switching

Issues

Authors:

S. Resan | M. Al-Anber

Publisher:

University of Babylon

Journal:

JOURNAL OF UNIVERSITY OF BABYLON for Pure and Applied Sciences Vol.31 Issue 3, pp.95-107

Document Type:

Article

Publication Date:

9/2023

Document Language:

English

Document ID (Org No.):

2001383160

pISSN:

2312-8135

DOI:

10.29196/jubpas.v31i3.4831