Ola Ragb¹, Mokhtar Mohamed², Mohamed S. Matbuly¹, Omer Civalek^3,*

CMES-Computer Modeling in Engineering & Sciences, Vol.137, No.3, pp. 2193-2217, 2023, DOI:10.32604/cmes.2023.028992

Abstract Four numerical schemes are introduced for the analysis of photocurrent transients in organic photovoltaic devices. The mathematical model for organic polymer solar cells contains a nonlinear diffusion–reaction partial differential equation system with electrostatic convection attached to a kinetic ordinary differential equation. To solve the problem, Polynomial-based differential quadrature, Sinc, and Discrete singular convolution are combined with block marching techniques. These schemes are employed to reduce the problem to a nonlinear algebraic system. The iterative quadrature technique is used to solve the reduced problem. The obtained results agreed with the previous exact one and the finite element method. Further, the effects… More > Graphic Abstract

Daniel Dodzi Yao Setsoafia¹, Kiran Sreedhar Ram¹, Hooman Mehdizadeh-Rad^1,2, David Ompong^1,2, Vinuthaa Murthy^1,2, Jai Singh^1,2,*

Journal of Renewable Materials, Vol.10, No.10, pp. 2553-2567, 2022, DOI:10.32604/jrm.2022.020967

Abstract DFT and TD-DFT calculations of HOMO and LUMO energies and photovoltaic properties are carried out on four selected pentathiophene donor and one IDIC-4F acceptor molecules using B3LYP and PBE0 functionals for the ground state energy calculations and CAM-B3LYP functional for the excited state calculations. The discrepancy between the calculated and experimental energies is reduced by correlating them with a linear fit. The fitted energies of HOMO and LUMO are used to calculate the V_oc of an OSC based on these donors and acceptor blend and compared with experimental values. Using the Scharber model the calculated PCE of the donor-acceptor molecules… More >