First principles study of CdSe quantum dots: Stability, surface unsaturations, and experimental validation

2006 ◽  
Vol 88 (23) ◽  
pp. 231910 ◽  
Author(s):  
M. Yu ◽  
G. W. Fernando ◽  
R. Li ◽  
F. Papadimitrakopoulos ◽  
N. Shi ◽  
...  
Keyword(s):  
Quantum Dots ◽  
First Principles ◽  
Experimental Validation ◽  
Cdse Quantum Dots ◽  
First Principles Study

First-principles study of the halide-passivation effects on the electronic structures of CdSe quantum dots

RSC Advances ◽  
2014 ◽  
Vol 4 (37) ◽  
pp. 19302-19309 ◽  
Author(s):  
Youwei Wang ◽  
Yubo Zhang ◽  
Wenqing Zhang
Keyword(s):  
Quantum Dots ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Cdse Quantum Dots ◽  
Dangling Bond ◽  
Coordination Numbers ◽  
First Principles Study

Our DFT calculations demonstrate that halide passivants remove the dangling-bond-derived states of surface cationic atoms. The modulation of halide passivants to electronic structures of CdSe quantum dots depends on the coordination numbers of halide passivants. Cl passivants need three coordinated atoms to remove the effect of passivants on band edges.

The surface termination effect on the quantum confinement and electron affinities of 3C-SiC quantum dots: a first-principles study

Nanoscale ◽  
2012 ◽  
Vol 4 (5) ◽  
pp. 1592 ◽  
Author(s):  
Zhenkui Zhang ◽  
Ying Dai ◽  
Lin Yu ◽  
Meng Guo ◽  
Baibiao Huang ◽  
...  
Keyword(s):  
Quantum Dots ◽  
First Principles ◽  
Quantum Confinement ◽  
Electron Affinities ◽  
Surface Termination ◽  
First Principles Study

scholarly journals Stability and electronic properties of edge functionalized silicene quantum dots: A first principles study

2019 ◽  
Vol 108 ◽  
pp. 339-346 ◽  
Author(s):  
Hazem Abdelsalam ◽  
Vasil A. Saroka ◽  
Mohamed Ali ◽  
Nahed H. Teleb ◽  
Hanan Elhaes ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Study
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