Computational insights into the optoelectronic and electronic properties of some platinum(II) complexes for OLED applications

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TUTAR N. N., ÜNGÖRDÜ A.

Chemical Physics Letters, cilt.878, 2025 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 878
• Basım Tarihi: 2025
• Doi Numarası: 10.1016/j.cplett.2025.142252
• Dergi Adı: Chemical Physics Letters
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
• Anahtar Kelimeler: Charge transport, Computational materials design, Organic light-emitting diode, Phosphorescent OLEDs, Platinum(II) complexes
• Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Platinum(II) complexes have gained prominence as next-generation phosphorescent emitters for OLED applications due to their exceptional spin-orbit coupling and tunable optoelectronic properties. In this systematic computational investigation, we employed density functional theory calculations to evaluate fourteen multidentate Pt(II) complexes, combining B3LYP functional with dual basis set strategies: LANL2DZ for Pt and 6-31G(d) for light atoms in Gaussian 16, and the TZP basis set for all atoms in Amsterdam Modeling Suite 2023 programs. Our multifaceted computational approach encompassed geometry optimization and electronic structure analysis, Marcus theory-based charge transport evaluations, and comprehensive kinetic analysis of intersystem crossing and reverse intersystem crossing processes.