Producción Científica Profesorado

DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells.

Mendoza Huizar, Luis Humberto


DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells. Youssef Ait Aicha, Si Mohamed Bouzzine, Touriya Zair, Mohammed Bouachrine, Mohamed Hamidi, Zakaria Mohyieddine Fahim, Guillermo Salgado Morán, Luis Mendoza-Huizar, Leonor Alvarado-Soto, Rodrigo Ramirez-Tagle. J. Theor. Comput. Chem. DOI: 10.1142/S0219633616500231. J. Theor. Comput. Chem. 15 (2016) 1650023 . ISSN: 0219-6336


variety of organic donor?acceptor?donor materials based on thienylbenzothiadiazole (BTDii=1ii=1?5) combined with different ??-conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques to calculate the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO energies. However, we have studied the effect of the reduction and oxidation properties on the electronic excitation transitions for all compounds. The emission energies have been obtained from TD-DFT calculations performed on the excited-state optimized S1 geometries. The theoretical results suggest that both the introduction of electron-donor groups and the doping process contribute significantly to the electronic and optoelectronic properties of the alternating donor?acceptor?donor conjugated systems studied.Read More:

Producto de Investigación

Artículos relacionados

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...

Nucleation and growth of cobalt onto different substrates: Part I. Underpotential deposition onto a ...

Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

Mercury Ions Removal from Aqueous Solution Using an Activated Composite Membrane

Electrochemical kinetic study about cobalt electrodeposition onto GCE and HOPG substrates from sulfa...

The role of temperature in copper electrocrystallization in ammoniachloride solutions

Kinetic study of the cobalt electrodeposition onto glassy carbon electrode from ammonium sulfate sol...

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS

Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micr...