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Density-Functional Theory (DFT) and Time-Dependent DFT Study of the Chemical and Physical Origins of Key Photoproperties of End-Group Derivatives of the Nonfullerene Bulk Heterojunction Organic Solar Cell Acceptor Molecule IDIC
Taouali W, Alimi K, Nangraj A. S. +1
As emphasized in a recent review article [Chem. Rev. 122, 14180 (2022)], organic solar cell (OSC) photoconversion efficiency has been rapidly evolving with results increasingly com…
Computational Studies of Ruthenium and Iridium Complexes for Energy Sciences and Progress on Greener Alternatives
Denis Magero, Tarek Mestiri, Kamel Alimi +1
The energy sciences attempt to meet the increasing world-wide need for energy, as well as sustainability goals, by cleaner sources of energy, by new alternative sources of energy,…
Density-Functional Theory Study of the Optoelectronic Properties of π-Conjugated Copolymers for Organic Light-Emitting Diodes
Tarek Mestiri, Ala Aldin M. H. M. Darghouth, Mark E. Casida +1
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have…