SRPioneers Ab initio study of electrical and optical properties of PEDOT:PSS, PPP and PPV for organic photovoltaics (OPVs)

Rezaie, Mahdiyar Nouri

Abstract

The electrical properties of Poly (3,4 ethylene dioxy-thiophene) (PEDOT) as a hole transporting polymer in organic photovoltaics (OPVs) is investigated. The distribution of molecular orbitals and the density of electronic states were studied and the energy gap of PEDOT's octamer was calculated using B3LYP method by means of Gaussian03W software. In addition, the electrical and optical properties of poly para-phenylene (PPP) and poly para-phenylene vinylene (PPV) as an active layer in OPVs were calculated. The simulation was performed based on density functional theory (DFT) by means of SIESTA package. The electrical band structure and the imaginary part of dielectric function and its relation to the photoluminescence spectra and optical band gap were studied.

Citation

Rezaie, M. N. (2014). SRPioneers Ab initio study of electrical and optical properties of PEDOT:PSS, PPP and PPV for organic photovoltaics (OPVs).

• Conference Name: 2nd International Conference on Nanotechnology (ICN 2014)
• Conference Location: Istanbul, Turkey
• Start Date: Apr 10, 2014
• End Date: Apr 12, 2014
• Publication Date: 2014-04
• Deposit Date: Dec 15, 2023
• Pages: 10-12
• Keywords: HOMO; LUMO; PEDOT:PSS; PPP; PPV
• Public URL: https://durham-repository.worktribe.com/output/2027513