Modeling of the electronic interaction in the NiO-thiophene nanocomposite

Carbajal-Franco, G.; Márquez-Quintana, M. F.; Rojas-Chávez, H.

doi:10.1557/s43580-021-00147-5

Cited by 2 publications

(1 citation statement)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As has been previously said, one of the most useful advantages of modeling is the possibility of calculating many different parameters and correlating them in order to conclude whether a material is viable for a specific application. The interaction between NiO and the thiophene monomer has been documented elsewhere [29]. In the present research, we investigated several parameters of two basic models of the short chains of PTh or oligothiophenes, one set of three monomers and a second set consisting of five monomers.…”

Section: Resultsmentioning

confidence: 95%

Study of the Electronic Interaction between NiO and Short Polythiophene Chains towards Solar Photon Harvesting

Carbajal-Franco

Márquez-Quintana

Rojas-Chávez

et al. 2023

IJMS

Self Cite

View full text Add to dashboard Cite

The sustainable production of energy is a field of interest to which a new requirement is now imposed: the need to be respectful of the environment. New materials and techniques are being developed, but environmental concerns impose the necessity of keeping research active towards the development of green energy. For this reason, we present the study of short polythiophene (PTh) chains (three and five monomers) and their interaction with nickel oxide, looking for properties related to solar photon harvesting in order to produce electricity. The models of the molecules were developed, and the calculations were performed with an M11-L meta-GGA functional, specially developed for electronic structure calculations. The theoretical explorations demonstrated that the geometry of the PTh molecules suffer little distortion when interacting with the NiO molecule. The calculated value of Eg lies between 2.500 and 0.412 eV for a three-ring PTh chain and between 1.944 and 0.556 eV for a five-ring PTh chain. The chemical parameters indicated that, depending on the geometry of the system, the chemical potential varies from 81.27 to 102.38 kcal/mol and the highest amount of electronic charge varies from −2.94 to 21.56 a.u. for three-monomer systems. For five-monomer systems, the values lie within similar ranges as those of the three-monomer systems. The Partial Density of States (PDOS) showed that the valence and conduction electronic bands were composed of states in the NiO and PTh rings, except for a system where there was a non-bonding interaction.

show abstract

Section: Resultsmentioning

confidence: 95%