Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation

ACS Nano ◽  
2008 ◽  
Vol 3 (1) ◽  
pp. 93-99 ◽  
Author(s):  
Svetlana V. Kilina ◽  
Dmitri S. Kilin ◽  
Oleg V. Prezhdo
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Charge Carrier ◽  
Time Domain ◽  
Density Functional ◽  
Cdse Quantum Dots ◽  
Functional Theory ◽  
Carrier Relaxation ◽  
Phonon Bottleneck

Computational insights into CdSe quantum dots' interactions with acetate ligands

2016 ◽  
Vol 18 (30) ◽  
pp. 20499-20510 ◽  
Author(s):  
Patrick K. Tamukong ◽  
Wadumesthrige D. N. Peiris ◽  
Svetlana Kilina
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Cdse Quantum Dots ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Carboxylate Groups

Using density functional theory (DFT) and time-dependent DFT (TDDFT), we investigate the effects of carboxylate groups on the electronic and optical properties of CdSe quantum dots (QDs).

An O(N) Time-Domain Method for Time-Dependent Density Functional Theory

2009 ◽  
Author(s):  
Chi Yung Yam ◽  
Fan Wang ◽  
GuanHua Chen ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Time Domain Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Domain Method ◽  
Dependent Density

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 Charge carrier exchange at chemically modified graphene edges: a density functional theory study

2012 ◽  
Vol 22 (17) ◽  
pp. 8321 ◽  
Author(s):  
Ting Liao ◽  
Chenghua Sun ◽  
Aijun Du ◽  
Ziqi Sun ◽  
Denisa Hulicova-Jurcakova ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Carrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Chemically Modified ◽  
Modified Graphene
Sign in / Sign up

Export Citation Format

Share Document