Electronic structure and optoelectronic performance of a nanostructured copper(ii) pyranoquinoline complex: DFT insights for temperature-sensing and photodetection applications
7 affiliations
- 1Physics Department, Faculty of Science, Northern Border University Arar 1321 Saudi Arabia.
- 2Chemistry Department, Faculty of Education, Ain-Shams University Roxy Cairo Egypt [email protected].
- 3Electronics Materials Department, Advanced Technology and New Materials Research Inst, City of Scientific Research and Technological Applications (SRTA-City) New Borg El-Arab City Alexandria 21934 Egypt.
- 4Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh Saudi Arabia.
- 5Physics Department, Faculty of Science, Tanta University Tanta 31527 Egypt.
- 6Department of Physics, College of Science, Jouf University P.O. Box:2014 Sakaka Saudi Arabia.
- 7Thin-film Laboratory, Physics Department, Faculty of Education, Ain Shams University Roxy Cairo 11711 Egypt.
Abstract
Multifunctional organic-inorganic materials are promising candidates for next-generation optoelectronic devices. This study reports the design, characterization, and device application of a copper-based pyranoquinoline complex, Cu(HMDPQ), with enhanced optoelectronic performance. Structural analysis confirmed a square-planar geometry with bidentate oxygen coordination. Density functional theory (DFT) calculations using the 6-311G(d,p) basis set supported the experimental findings, revealing an energy gap of 2.86 eV and a pronounced nonlinear optical (NLO) response attributed to efficient intramolecular charge transfer. Thin films showed uniform morphology, an average grain size of 80.3 nm, and low surface roughness (∼8.5 nm), favoring charge transport. Optical studies revealed dual direct band gaps (1.81 and 1.93 eV), strong blue emission, and lower-energy transitions from metal-ligand interactions. A metal/organic/semiconductor heterojunction exhibited rectifying behavior, low dark current (∼1.6 × 10⁻⁸ A cm⁻²), a barrier height of ∼1.05 eV, responsivity of 3.7 × 10⁻² A W⁻¹, and detectivity of 5.2 × 10¹¹ Jones, demonstrating potential for photodetector and temperature-sensing applications.
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BibTeX
@article{almutlaq2026electronic,
title = {{Electronic structure and optoelectronic performance of a nanostructured copper(ii) pyranoquinoline complex: DFT insights for temperature-sensing and photodetection applications}},
author = {Nasser Almutlaq and Omima M I Adly and Magdy A Ibrahim and N Roushdy and Mohamed Abdel-Megid and Ali Ibrahim and M A Sebak and Nesma Salah and A A M Farag},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra07333f},
url = {https://europepmc.org/article/PMC/PMC13718831},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Electronic structure and optoelectronic performance of a nanostructured copper(ii) pyranoquinoline complex: DFT insights for temperature-sensing and photodetection applications
AU - Nasser Almutlaq
AU - Omima M I Adly
AU - Magdy A Ibrahim
AU - N Roushdy
AU - Mohamed Abdel-Megid
AU - Ali Ibrahim
AU - M A Sebak
AU - Nesma Salah
AU - A A M Farag
PY - 2026
DA - 2026/10/29
JO - RSC advances
DO - 10.1039/d6ra07333f
UR - https://europepmc.org/article/PMC/PMC13718831
AB - Multifunctional organic-inorganic materials are promising candidates for next-generation optoelectronic devices. This study reports the design, characterization, and device application of a copper-based pyranoquinoline complex, Cu(HMDPQ), with enhanced optoelectronic performance. Structural analysis confirmed a square-planar geometry with bidentate oxygen coordination. Density functional theory (DFT) calculations using the 6-311G(d,p) basis set supported the experimental findings, revealing an energy gap of 2.86 eV and a pronounced nonlinear optical (NLO) response attributed to efficient intramolecular charge transfer. Thin films showed uniform morphology, an average grain size of 80.3 nm, and low surface roughness (∼8.5 nm), favoring charge transport. Optical studies revealed dual direct band gaps (1.81 and 1.93 eV), strong blue emission, and lower-energy transitions from metal-ligand interactions. A metal/organic/semiconductor heterojunction exhibited rectifying behavior, low dark current (∼1.6 × 10⁻⁸ A cm⁻²), a barrier height of ∼1.05 eV, responsivity of 3.7 × 10⁻² A W⁻¹, and detectivity of 5.2 × 10¹¹ Jones, demonstrating potential for photodetector and temperature-sensing applications.
SN - 2046-2069
ER -