کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9567316 | 1503713 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
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کلمات کلیدی
71.15.Pd82.50.Hp82.35.Cd31.70.HqTransition energy - انرژی گذارExcited state - حالت هیجانیPeriodic density functional theory - نظریه کاربردی تابعی تابعیTime-dependent density functional theory - نظریه کاربردی تابعی وابسته به زمانConducting polymer - پلیمرهای رسانا Configuration interaction singles - یکپارچگی متقابل پیکربندی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid](/preview/png/9567316.png)
چکیده انگلیسی
Poly(3,4-ethylenedioxythiophene) (PEDOT) doped with poly(4-styrenesulphonate) (PSS) has been widely used in light-emitting devices as hole transport layer and in photovoltaic devices as hole-collecting layer. In the present study, various quantum chemical calculations were carried out for the investigation of low-lying excited states of ethylenedioxythiophene (EDOT), and styrenesulphonic acid. The lowest adiabatic transition energies were calculated using configuration interaction singles method. The time-dependent density functional theory was also applied for the calculation of the vertical excitation energies. Differential self-consistent-field-based density functional theory method is well known to show good performance for the geometry of excited state and hence it was also applied to study of the first singlet excited state. In addition to the calculation of the monomer, the electronic properties of PEDOT were calculated by periodic density functional theory method and the result is in good agreement with the experimental observation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 244, Issues 1â4, 15 May 2005, Pages 195-198
Journal: Applied Surface Science - Volume 244, Issues 1â4, 15 May 2005, Pages 195-198
نویسندگان
Govindasamy Agalya, Chen Lv, Xiaojing Wang, Michihisa Koyama, Momoji Kubo, Akira Miyamoto,