Generation of Multiple Excitons in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principles Calculations on Small PbSe and CdSe Clusters

2008 ◽  
Vol 112 (47) ◽  
pp. 18291-18294 ◽  
Author(s):  
Christine M. Isborn ◽  
Svetlana V. Kilina ◽  
Xiaosong Li ◽  
Oleg V. Prezhdo
Keyword(s):  
Quantum Dots ◽  
First Principles ◽  
Cdse Quantum Dots ◽  
First Principles Calculations

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.

scholarly journals Study on the Photoluminescence Properties and First-Principles Calculations of L-cysteine Capped ZnS Quantum Dots

2021 ◽  
Vol 1775 (1) ◽  
pp. 012008
Author(s):  
Zichuang Zheng ◽  
Chen Zheng ◽  
Lina Xiong ◽  
Zhong Chen ◽  
Xiaoxia Li ◽  
...  
Keyword(s):  
Quantum Dots ◽  
First Principles ◽  
First Principles Calculations ◽  
Photoluminescence Properties

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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