Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals.
J Mol Graph Model
; 128: 108724, 2024 05.
Article
in En
| MEDLINE
| ID: mdl-38340691
ABSTRACT
This study focuses on the use of Density Functional Theory calculations with two main approaches computational chemistry and computational physics. The following three cases were considered for the derivation (I) computational chemistry using the M06 hybrid functional, (II) computational chemistry using the standard PBE functional including vdW interactions, and (III) computational physics using the standard PBE functional including vdW interactions and periodic boundary conditions. Since the approximation using hybrid functionals M06 has been extensively validated, this method was used as a reference. The second and third methods are less expensive, it is ideal for use to extend large systems. From the sensitized molecules are found in the gas phase and include solvent effects through the integral equation formalism polarizable continuum model. In a systematic analysis of 15 Cu complex molecules, a complete characterization for DSSCs has been carried out and molecular geometry, electronic and optical measurements have been reported.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Quantum Theory
/
Copper
Language:
En
Journal:
J Mol Graph Model
Journal subject:
BIOLOGIA MOLECULAR
Year:
2024
Type:
Article
Affiliation country:
Mexico