Investigation of optoelectronic properties using single-molecule laser active media

Elzahra, Zainab A.; Aljaberi, Hassan A.; Al-Robayi, Enas M.; Amer, Safa

doi:10.24425/opelre.2025.155865

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Tytuł artykułu

Investigation of optoelectronic properties using single-molecule laser active media

Autorzy

Elzahra Zainab A. , Aljaberi Hassan A. , Al-Robayi Enas M. , Amer Safa

Treść / Zawartość

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DOI

10.24425/opelre.2025.155865

Warianty tytułu

Języki publikacji

Abstrakty

Organic molecules with extended π-conjugation frameworks are emerging as promising candidates for active media in nanoscale optoelectronic applications. Benzodichalco-genophene (BDC) derivatives, in particular, exhibit rigid planar geometries and tunable electronic properties, making them attractive for use in single-molecule laser devices. This study theoretically examines the structural, electronic, optical, and charge transport properties of several BDC molecules using advanced computational methods. Geometry optimizations were conducted with the Perdew Burke Ernzerhof (PBE) functional via the SIESTA package, while electronic properties were evaluated at the B3LYP/3-21G level. Time-dependent density functional theory (TD-DFT) was employed to simulate optical absorption spectra, and the GOLLUM code was used to model charge transport through molecular junctions based on non-equilibrium Green’s function formalism. The findings reveal that increasing molecular length narrows the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) gap, enhances orbital delocalization, and improves electron transmission. Optical simulations revealed red-shifted absorption peaks and increased oscillator strengths, indicating enhanced light-matter interactions. Furthermore, density of states analysis confirmed the transition from HOMO- to LUMO-dominated transport with greater conjugation. Overall, BDC derivatives show strong potential for integration into molecular-scale lasers and optoelectronic devices, paving the way for future experimental and technological advancements.

Słowa kluczowe

BDC nanoscale optoelectronics density functional theory charge transport simulations single-molecule lasers

Wydawca

Stowarzyszenie Elektryków Polskich
Polska Akademia Nauk
Wojskowa Akademia Techniczna im. Jarosława Dąbrowskiego

Czasopismo

Opto-Electronics Review

Rocznik

2025

Tom

Vol. 33, No. 3

Strony

art. no. e155865

Opis fizyczny

Bibliogr. 73 poz., rys., wykr., tab.

Twórcy

autor

Elzahra Zainab A.

Department of Vision Screening Techniques, College of Health and Medical Techniques, Al-Furat Al-Awsat Technical University, An-Najaf, 54001, Iraq

autor

Aljaberi Hassan A.

hassan.abdulhadi@uomus.edu.iq

Optical Techniques Department, College of Health and Medical Techniques, Al-Mustaqbal University, Babylon, 51001, Iraq

autor

Al-Robayi Enas M.

Department of Physics, College of Science, University of Babylon, Hilla 51001, Iraq

autor

Amer Safa

Optical Techniques Department, College of Health and Medical Techniques, Al-Mustaqbal University, Babylon, 51001, Iraq

Bibliografia

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa nr POPUL/SP/0154/2024/02 w ramach programu "Społeczna odpowiedzialność nauki II" - moduł: Popularyzacja nauki (2025).

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Bibliografia

Identyfikator YADDA

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