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Using the first-principles band structure method, the electronic properties and optical properties of cupric iodide (Cul) quantum dots (QDs) are studied for the first time. A model is proposed to passivate the surface atoms of CuI QDs. In this model, pseudohydrogen atoms are used to passivate the dangling surface bonds, which remove the localized in-gap surface states. The size dependence of the QD gaps is obtained and is found to evolve as ΔE8 = 1.60/d0.84 as the effective diameter d decreases. The energy of the calculated absorption peak is shifted higher with the decreasing d and the full width at half-maximum of the peak becomes larger as d increases, which are in good agreement with previous experiments. It is confirmed, although the local density approximation (LDA) calculations underestimate the band gap, that they give the trend of band gap shift as much as that obtained by the hybrid PBE0 for Cul QDs. These results provide understanding of the effects of the dimensionality of CuI nanocrystals, and it is expected that the method used in this work will be a practical approach to the study of other I―VII semiconductor nanocrystals.

Titel:	Passivation of Cul Quantum Dots
Autor/in / Beteiligte Person:	JING, WANG ; LI, Shu-Shen ; YING, LIU ; JINGBO, LI
Link:	View record from PASCAL Archive
Zeitschrift:	Journal of physical chemistry. C, Jg. 116 (2012), Heft 39, S. 21039-21045
Veröffentlichung:	Columbus, OH: American Chemical Society, 2012
Medientyp:	academicJournal
Umfang:	print, 40 ref
ISSN:	1932-7447 (print)
Schlagwort:	General chemistry, physical chemistry Chimie générale, chimie physique Crystallography Cristallographie cristallogenèse Nanotechnologies, nanostructures, nanoobjects Nanotechnologies, nanostructures, nanoobjets Condensed state physics Physique de l'état condensé Sciences exactes et technologie Exact sciences and technology Physique Physics Etat condense: structure electronique, proprietes electriques, magnetiques et optiques Condensed matter: electronic structure, electrical, magnetic, and optical properties Structure électronique et propriétés électriques des surfaces, interfaces, couches minces et structures de basse dimensionnalité Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Etats électroniques et excitations collectives dans les couches minces, multicouches, puits quantiques, nanostructures et systèmes mésoscopiques Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems Points quantiques Quantum dots Propriétés optiques, spectroscopie et autres interactions de la matière condensée avec les particules et le rayonnement Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation Propriétés optiques des structures de basse dimensionnalité, mésoscopiques, des nanostructures et nanomatériaux Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures Domaines interdisciplinaires: science des materiaux; rheologie Cross-disciplinary physics: materials science; rheology Science des matériaux Materials science Nanomatériaux et nanostructures : fabrication et caractèrisation Nanoscale materials and structures: fabrication and characterization Sciences appliquees Applied sciences Electronique Electronics Electronique des semiconducteurs. Microélectronique. Optoélectronique. Dispositifs à l'état solide Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices Electronique moléculaire, nanoélectronique Molecular electronics, nanoelectronics Approximation densité locale Local density approximation Aproximación densidad local Bande interdite Energy gap Dimensionnalité Dimensionality Dimensionalidad Etat localisé Localized states Etat surface Surface states Iodure Iodides Liaison disponible Dangling bonds Méthode fonctionnelle densité Density functional method Nanocristal Nanocrystal Nanomatériau Nanostructured materials Passivation Point quantique Propriété optique Optical properties Propriété électronique Electronic properties Propiedad electrónica Semiconducteur Semiconductor materials Structure bande Band structure Structure électronique Electronic structure 7321L 7867H 8107T 8535B Cul
Sonstiges:	Nachgewiesen in: PASCAL Archive Sprachen: English Original Material: INIST-CNRS Document Type: Article File Description: text Language: English Author Affiliations: Department of Physics, Hebei Normal University, and Hebei Advanced Thin Film Laboratory, Shijiazhuang 050024, Hebei, China ; State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China Rights: Copyright 2014 INIST-CNRS ; CC BY 4.0 ; Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS Notes: Electronics ; Physics and materials science ; Physics of condensed state: electronic structure, electrical, magnetic and optical properties

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Passivation of Cul Quantum Dots