Electronic Structure of Thiol-Capped CdTe Quantum Dots and CdTeQD–Carbon Nanotube Nanocomposites

Thiol-capped CdTe quantum dots (QDs) have recently become the subject of intense investigation because of their diverse applications ranging from optoelectronic devices to the fabrication of solar cells. To achieve the desired functionalities, one must have clear understanding of the electronic stru...

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Published inJournal of physical chemistry. C Vol. 116; no. 40; pp. 21601 - 21608
Main Authors Sarkar, Sunandan, Saha, Supriya, Pal, Sougata, Sarkar, Pranab
Format Journal Article
LanguageEnglish
Published Columbus, OH American Chemical Society 11.10.2012
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Exact sciences and technology
Physics
Quantum dots
Band structure
Thiols
Frontier orbital
Quantum dots
Electron injection
Carbon nanotubes
Electronic density of states
Coatings
Energy gap
Electronic structure
Composite materials
Binding energy
Cadmium tellurides
Size effect
Microstructure
Charge transfer
Nanocrystal
Organic compounds
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Summary:Thiol-capped CdTe quantum dots (QDs) have recently become the subject of intense investigation because of their diverse applications ranging from optoelectronic devices to the fabrication of solar cells. To achieve the desired functionalities, one must have clear understanding of the electronic structure of thiol-capped CdTe nanocrystals which is still lacking in the literature. In this paper, we have explored the electronic structure of relatively large thiol-capped CdTe QDs by taking advantage of the efficacy of the SCC–DFTB method. Our emphasis will be on the stability, charge transfer, density of states, and HOMO–LUMO gap of the dot as a function of both size and morphologies. We also studied the electronic structure of CdTeQD–carbon nanotube (CNT) nanocomposites. The effects of modulation of the band alignment through the variation in size of CdTe QDs on the electron injection rate from CdTe QD to CNT in CdTeQD–CNT nanohybrids have been explored.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp3058993