In this investigation, we out theoretical study of electronic properties and geometry of four conjugated molecules based on aceanthraquinoxaline are used as donor layer for organic thin-film solar cells. The impact the substituted groups on the optoelectronic and structural properties, dipole moment, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) and gap energies (Egap) are argue. The geometry at the ground state and the electronic structure of studied molecules are procure by Density Functional Theory (DFT) and density functional theory time-dependent (TD-DFT) with the B3LYP/6-31G (d). The results of this study exhibit that these compounds are good candidates for organic solar cells.
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