TY - JOUR
T1 - Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
AU - Agalya, Govindasamy
AU - Lv, Chen
AU - Wang, Xiaojing
AU - Koyama, Michihisa
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2005/5/15
Y1 - 2005/5/15
N2 - 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.
AB - 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.
KW - Conducting polymer
KW - Configuration interaction singles
KW - Differential self-consistent-field-based density functional theory
KW - Excited state
KW - Periodic density functional theory
KW - Time-dependent density functional theory
KW - Transition energy
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U2 - 10.1016/j.apsusc.2004.09.139
DO - 10.1016/j.apsusc.2004.09.139
M3 - Conference article
AN - SCOPUS:15844371966
VL - 244
SP - 195
EP - 198
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
IS - 1-4
T2 - 12th International Conference on Solid Films and Surfaces
Y2 - 21 June 2004 through 25 June 2004
ER -