Open AccessA QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS
Author(s) -
Haci Baykara,
Peter Iza,
Ximena Zárate,
Adriana A. Alvarado
Publication year - 2020
Publication title -
momento
Language(s) - English
Resource type - Journals
eISSN - 2500-8013
pISSN - 0121-4470
DOI - 10.15446/mo.n61.87232
Subject(s) - homo/lumo , organic solar cell , molecule , density functional theory , active layer , chemistry , quantum chemical , photovoltaic system , gaussian , chemical physics , band gap , molecular orbital , computational chemistry , materials science , layer (electronics) , optoelectronics , organic chemistry , polymer , ecology , thin film transistor , biology
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer which can be made of small organic molecules. In this theoretical study, a quantum chemical approach was applied to calculate the properties such as the energy of Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), LUMO-HOMO energy gap, and the theoretical 1H NMR chemical shifts (the latter only for one molecule) for four organic molecules that exist in the literature. The geometry optimization of the four small molecules and the corresponding calculations were performed using Gaussian 09 software by means of the Density Functional Theory (DFT) at the B3LYP/6-31G(d) theoretical level. All the reported experimental values given in the papers were compared with the obtained theoretical values via a linear regression analysis. Our computational study showed good agreement with the experimental data as the regression analysis showed a coefficient of determination greater than 0.99.