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.

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 cubic CaHfO3 (001) surface

2016 ◽  
Vol 30 (24) ◽  
pp. 1650168 ◽  
Author(s):  
Kun Yang ◽  
Yanqing He ◽  
Li Yao ◽  
Yi Cheng ◽  
Guiqiu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The geometric and electronic structures of the cubic CaHfO3 (001) surfaces have been studied using first-principles density functional theory (DFT) calculations. Two different terminations, CaO- and HfO2-terminated surfaces, were investigated. It has been found that Ca atom has the largest relaxation for both kinds of terminations, and the surface rumpling of the CaO termination is far more prominent than that of the HfO2-terminated surface. Both the bandgaps of the CaO- and HfO2-terminated surfaces were calculated to be smaller than that of the CaHfO3 bulk. It was also shown that the CaO-terminated surface has a lower energy than the HfO2-terminated surface.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

scholarly journals First-principles study on the electronic structures of spin-Peierls compound GeCuO3

2008 ◽  
Vol 57 (4) ◽  
pp. 2368
Author(s):  
Ming Xing ◽  
Fan Hou-Gang ◽  
Hu Fang ◽  
Wang Chun-Zhong ◽  
Meng Xing ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Study
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