Record number :
1000848
Title of article :
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
Author/Authors :
Govindasamy Agalya، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
4
From page :
195
To page :
198
Abstract :
Poly(3,4-ethylenedioxythiophene) (PEDOT) doped with poly(4-styrenesulphonate) (PSS) has been widely used in lightemitting 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 PEDOTwere calculated by periodic density functional theory method and the result is in good agreement with the experimental observation
Keywords :
Excited state , conducting polymer , transition energy , Configuration interaction singles , Time-dependent density functionaltheory , Periodic density functional theory , Differential self-consistent-field-based density functional theory
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
2005
Link To Document :
بازگشت