Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device

Ala Hssaın; Suhaib Mohammad; Danar Elyas; Niyazi Bulut

doi:10.54565/jphcfum.1722001

Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device

Abstract

The study used Density functional theory (DFT) to analyze the structural, electrical and optical properties of PCPDTBT derivatives as an organic molecule in a monomer state that is substituted with Silicon and Germanium as well as 2-ethyl-hexyl replaced by a 2-methyl group for use in OPVs. The substitutions decreased the band gap energy (Eg), with Si-PCPDTBT and Ge-PCPDTBT having the Eg of 1.52 eV and 1.51 eV, respectively. FMOs analysis, molecular electrical properties, MEP, VOC, NCI, DOS, ELF, and refractive index of the molecules are computed using PBEPBE/6-311G+ (d, p) methods. Next, spectroscopic analyses are carried out utilizing UV-vis spectroscopies in gas phase, chloroform, and chlorobenzene solvents. The Eg and VOC are improved compared to the PCPDTBT. From the dipole moment, the Ge-PCPDTBT has stronger intermolecular interaction which is comparable to the Eg, and its refractive index in chloroform solvent is found to be higher than that of the Si-PCPDTBT.

Keywords

References

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Details

Primary Language

English

Subjects

Atomic and Molecular Physics

Journal Section

Research Article

Authors

Ala Hssaın ^*
0000-0001-9774-0555
Iraq

Suhaib Mohammad
0009-0000-0137-0394
Iraq

Danar Elyas
0009-0007-7619-1607
Iraq

Niyazi Bulut
0000-0003-2863-7700
Türkiye

Publication Date

December 23, 2025

Submission Date

June 18, 2025

Acceptance Date

June 25, 2025

Published in Issue

Year 2025 Volume: 8 Number: 2

DOI

https://doi.org/10.54565/jphcfum.1722001

IZ

https://izlik.org/JA38ZY92PC

Cite

RIS / Bibtex

APA

Hssaın, A., Mohammad, S., Elyas, D., & Bulut, N. (2025). Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device. Journal of Physical Chemistry and Functional Materials, 8(2), 103-113. https://doi.org/10.54565/jphcfum.1722001

AMA

1.Hssaın A, Mohammad S, Elyas D, Bulut N. Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device. Journal of Physical Chemistry and Functional Materials. 2025;8(2):103-113. doi:10.54565/jphcfum.1722001

Chicago

Hssaın, Ala, Suhaib Mohammad, Danar Elyas, and Niyazi Bulut. 2025. “Computational Analysis of New PCPDTBT Derivatives in Monomer State: Substitutions Effect of Si and Ge on the Optoelectronic Properties and Performance of Photovoltaic Device”. Journal of Physical Chemistry and Functional Materials 8 (2): 103-13. https://doi.org/10.54565/jphcfum.1722001.

EndNote

Hssaın A, Mohammad S, Elyas D, Bulut N (December 1, 2025) Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device. Journal of Physical Chemistry and Functional Materials 8 2 103–113.

IEEE

[1]A. Hssaın, S. Mohammad, D. Elyas, and N. Bulut, “Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device”, Journal of Physical Chemistry and Functional Materials, vol. 8, no. 2, pp. 103–113, Dec. 2025, doi: 10.54565/jphcfum.1722001.

ISNAD

Hssaın, Ala - Mohammad, Suhaib - Elyas, Danar - Bulut, Niyazi. “Computational Analysis of New PCPDTBT Derivatives in Monomer State: Substitutions Effect of Si and Ge on the Optoelectronic Properties and Performance of Photovoltaic Device”. Journal of Physical Chemistry and Functional Materials 8/2 (December 1, 2025): 103-113. https://doi.org/10.54565/jphcfum.1722001.

JAMA

1.Hssaın A, Mohammad S, Elyas D, Bulut N. Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device. Journal of Physical Chemistry and Functional Materials. 2025;8:103–113.

MLA

Hssaın, Ala, et al. “Computational Analysis of New PCPDTBT Derivatives in Monomer State: Substitutions Effect of Si and Ge on the Optoelectronic Properties and Performance of Photovoltaic Device”. Journal of Physical Chemistry and Functional Materials, vol. 8, no. 2, Dec. 2025, pp. 103-1, doi:10.54565/jphcfum.1722001.

Vancouver

1.Ala Hssaın, Suhaib Mohammad, Danar Elyas, Niyazi Bulut. Computational analysis of new PCPDTBT derivatives in monomer state: Substitutions effect of Si and Ge on the optoelectronic properties and performance of photovoltaic device. Journal of Physical Chemistry and Functional Materials. 2025 Dec. 1;8(2):103-1. doi:10.54565/jphcfum.1722001