Unveiling The Temperature-Dependent Optoelectronic Performance of Acrylonitrile Derivatives for Organic Semiconductors: A Comprehensive DFT and Experimental Analysis
Yazarlar (6)
Leyla Babali Özen
Akdeniz Üniversitesi, Türkiye
Akdeniz Üniversitesi, Türkiye
Dr. Öğr. Üyesi Öner EKİCİ Sinop Üniversitesi, Türkiye
Doç. Dr. Gül Özkan İzmir Katip Çelebi Üniversitesi, Türkiye
Doç. Dr. Furkan Özen Akdeniz Üniversitesi, Türkiye
Prof. Dr. Bayram Gündüz Malatya Turgut Özal Üniversitesi, Türkiye
Prof. Dr. Günseli Turgut Cin Akdeniz Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physics and Chemistry of Solids (Q1) | ||
| Dergi ISSN | 0022-3697 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2025 |
| Cilt / Sayı / Sayfa | 208 / 1 / 113166– | DOI | 10.1016/j.jpcs.2025.113166 |
| Makale Linki | https://doi.org/10.1016/j.jpcs.2025.113166 | ||
| UAK Araştırma Alanları |
Analitik Kimya
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| Özet |
| This study investigates the optoelectronic properties, crystal structures, and thermodynamic behaviors of two newly synthesized hydroxy-substituted phenylacrylonitrile derivatives (3a and 3b), starting from their synthesis. Experimental findings demonstrate that compound 3a exhibits superior optical semiconductor potential, particularly due to its lower band gap values. To better understand the mechanisms responsible for this superiority, the thermodynamic properties of the molecules—including heat capacity, entropy, enthalpy, and total energy—were systematically calculated using Density Functional Theory (DFT) at room temperature and over a temperature range. While the relationship between molecular dynamics and non-radiative decay is acknowledged in the literature, the quantitative impact of temperature-dependent thermodynamic parameters on the optoelectronic performance of organic semiconductors … |
| Anahtar Kelimeler |
| Acrylonitrile | Optical band gaps | Optical properties | Refractive index | Temperature-dependent DFT | Thermodynamic parameters | X-ray diffraction |
Science Direct
Unveiling The Temperature-Dependent Optoelectronic Performance of Acrylonitrile Derivatives for Organic Semiconductors: A Comprehensive DFT and Experimental Analysis
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 1 |