Density-functional theory simulation of large quantum dots

2003 ◽  
Vol 68 (16) ◽  
Author(s):  
Hong Jiang ◽  
Harold U. Baranger ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Functional Theory ◽  
Large Quantum

Cyclodextrins Stabilize TOPO-(CdSe)ZnS Quantum Dots In Water

2004 ◽  
Vol 823 ◽  
Author(s):  
Jun Feng ◽  
Yong-Hyun Kim ◽  
S. B. Zhang ◽  
Shi-You Ding ◽  
Melvin P. Tucker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
First Principles ◽  
Density Functional ◽  
Water Soluble ◽  
Hydroxyl Group ◽  
Functional Theory ◽  
Chemical Action ◽  
Coordinate Bond ◽  
Device Applications

AbstractChemical action between cyclodextrins (CDs) and TOPO-(CdSe)ZnS quantum dots (QDs) generates a water-soluble solution of CD-QDs. Hydrophobic TOPO molecules on surface of the QDs are compatible to thread through the pockets of CDs and make the hydroxyl group on end of CDs to approach the ZnS surface, and then cause the interaction between ZnS and the hydroxyls. In this paper, Photoluminescence of the γ-CD-QD solution appeared about 15 nm of red movement compared with that of the QDs in hexane; 58% replacement of the crystal coordinate bond of Zn-S with that of Zn-O in the ZnS shell was demonstrated by using first-principles density functional theory and the red shift of the photoluminescence of CD-QDs; and –0.11eV of the energy gain of the exchange model was calculated by using an effective mass (EM) model. CD-QDs will provide water-soluble QDs with conjugational group for biology and molecule-device applications.

scholarly journals Adjusting the band structure and defects of ZnO quantum dots via tin doping

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11345-11354 ◽  
Author(s):  
Weimin Yang ◽  
Bing Zhang ◽  
Qitu Zhang ◽  
Lixi Wang ◽  
Bo Song ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Structure ◽  
Density Functional ◽  
Band Structures ◽  
Functional Theory ◽  
Doped Zno ◽  
Zno Quantum Dots

The structures and band structures of Sn doped ZnO were investigated by density functional theory as well as experiment.

Quantum Confinement in CdTe Quantum Dots: Investigation through Cyclic Voltammetry Supported by Density Functional Theory (DFT)

2011 ◽  
Vol 115 (14) ◽  
pp. 6243-6249 ◽  
Author(s):  
Santosh K. Haram ◽  
Anjali Kshirsagar ◽  
Yogini D. Gujarathi ◽  
Pravin P. Ingole ◽  
Omkar A. Nene ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Cyclic Voltammetry ◽  
Quantum Confinement ◽  
Density Functional ◽  
Cdte Quantum Dots ◽  
Functional Theory
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