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Theoretical study on the electronic structure properties of a PbS quantum dot adsorbed on TiO2 substrates and their role on solid-state devices.

Theoretical study on the electronic structure properties of a PbS quantum dot adsorbed on TiO2 substrates and their role on solid-state devices.

Authors :
Díaz Rodríguez, T.G.
Reyes-Nava, J.A.
Pacio, M.
Juárez, H.
Muñiz, Jesús
Source :
Computational & Theoretical Chemistry; Jan2017, Vol. 1100, p83-90, 8p
Publication Year :
2017

Abstract

A theoretical study was carried out for the first time in a series of two nanocomposite semiconducting systems (PbS) 4 @(TiO 2 ) 38 . We stabilized two structures of TiO 2 using a simulated annealing procedure with Molecular Dynamics as a first approach and the second model was optimized at the PBE level of theory, as benchmarking. An amorphous and anatase structures were found for both methodologies, respectively. We adopted the cubic structure of the (PbS) 4 quantum dot as suggested by experimental data. The DOS of the isolated systems were assessed and also those of the composites (PbS) 4 @(TiO 2 ) 38 . Adsorption energies on both systems were estimated and an attraction with a certain degree of covalency was found for the (PbS) 4 at the TiO 2 anatase model system. A weaker interaction of the electrostatic-type was found with the TiO 2 amorphous configuration. In both systems, the attraction is favored in S Ti bond pairs. The DOS for the composite systems presents a different nature for the amorphous and anatase cases that is evidenced in the size of the band gaps. The (PbS) 4 @(TiO 2 ) 38 anatase composite systems results in a more favorable electronic structure that may readily provide fundamental data to develop and design photocatalytic devices for hydrogen production, energy storage and photovoltaic applications. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
2210271X
Volume :
1100
Database :
Supplemental Index
Journal :
Computational & Theoretical Chemistry
Publication Type :
Academic Journal
Accession number :
120445513
Full Text :
https://doi.org/10.1016/j.comptc.2016.12.013