Study of the structural and optoelectronic properties of dye solar cells based on phosphonic acid anchoring by DFT functionals
Driss Fadili, Si Mohamed Bouzzine, Mohamed Hamidi
Abstract
The choice of the functional and an adequate basis set for reproducing the experimental data of <bold>T4-BTDA</bold> phosphonic acid-based dye is made by using six functionals and four atomic basis sets.
Topics & Concepts
ChemistryAnchoringBasis (linear algebra)Basis setSet (abstract data type)Computational chemistryDensity functional theoryOptoelectronicsGeometryStructural engineeringProgramming languagePhysicsMathematicsEngineeringComputer scienceConducting polymers and applicationsQuantum Dots Synthesis And PropertiesPorphyrin and Phthalocyanine Chemistry