کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
849013 909257 2014 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT and TD-DFT approach for the analysis of NLO and OLED applications of 9-anthraldehyde
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی (عمومی)
پیش نمایش صفحه اول مقاله
DFT and TD-DFT approach for the analysis of NLO and OLED applications of 9-anthraldehyde
چکیده انگلیسی

The geometric parameters characterization and ground state energies for 9-anthraldehyde have been calculated using density functional theory (DFT). NBO analysis has been done on the same level to investigate the hyper conjugative interaction. HF/6-31G (d) method is adopted to calculate the first order hyperpolarizability (β). Frontier molecular orbital analysis has also been done in support of β. The excited state energies, as well as absorption wavelengths, are computed using time dependent-density functional theory (TD-DFT). For the emission wavelength the excited state geometry optimization has been carried out using configuration interaction singlets (CIS). The emission wavelength has been calculated in TD-DFT approach. The theoretical data so obtained is analyzed for the applications of NLO and OLED. One of the important conclusions from our study is that this material is suitable for both the applications. The macroscopic second harmonic generation (SHG) efficiency has also been identified through Kurtz–Perry powder technique.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optik - International Journal for Light and Electron Optics - Volume 125, Issue 10, May 2014, Pages 2429–2432
نویسندگان
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