کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9793057 1513960 2005 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Stability in polysilanes for light emitting diodes
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Stability in polysilanes for light emitting diodes
چکیده انگلیسی
Theoretical investigations to determine the stability among different polysilanes have been attempted. Semiempirical (AM1) and ab initio calculations at Hartree Fock (HF)/3-21g* level have been performed for four polymers namely poly(di-n-butylsilane) (PDBS), poly(di-n-hexylsilane) (PDHS), poly(methylphenylsilane) (PMPS) and poly[bis(p-butylphenyl)silane] (PBPS) that have been reported as candidates for light emitting diodes. Configuration interaction (single excitation) has been carried out to predict the stability of the excited states of polysilanes. Based on the ab initio calculations, we are proposing a possibility of stabilization of PBPS and PMPS by intersystem crossing from S1 to T1 excited state, which in turn leads to higher stability of these two polymers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 33, Issues 1–3, April 2005, Pages 206-211
نویسندگان
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