Structural and Electronic Properties of Bare and Capped Cd33Se33 and Cd33Te33 Quantum Dots

2014 ◽  
Vol 118 (13) ◽  
pp. 7094-7109 ◽  
Author(s):  
Aleksey E. Kuznetsov ◽  
David N. Beratan
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

2021 ◽  
Vol 8 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Tahir Farooq ◽  
Javed Iqbal
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Capping Agents ◽  
Aromatic Thiol ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Aromatic Thiols ◽  
Capping Ligands ◽  
Homo Lumo

Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

scholarly journals Linking structural and electronic properties of high-purity self-assembled GaSb/GaAs quantum dots

2012 ◽  
Vol 86 (3) ◽  
Author(s):  
T. Nowozin ◽  
A. Marent ◽  
L. Bonato ◽  
A. Schliwa ◽  
D. Bimberg ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
High Purity ◽  
Structural And Electronic Properties ◽  
Self Assembled

Structural and electronic properties of self-organized quantum dots

2003 ◽  
pp. 62-102
Author(s):  
Victor M. Ustinov ◽  
Alexey E. Zhukov ◽  
Anton Yu. Egorov ◽  
Nikolai A. Maleev
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Self Organized ◽  
Structural And Electronic Properties

scholarly journals Computational investigations into the structural and electronic properties of CdnTen (n = 1–17) quantum dots

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 5091-5099 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Aleksey E. Kuznetsov ◽  
Nazeran Idrees ◽  
Javed Iqbal ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Systematic Study ◽  
Wave Functions ◽  
Structural And Electronic Properties

It is a systematic study on CdnTen quantum dots based on localized (Gaussian) wave functions that discuss the lowest energy geometries and electronic properties.

Surface Passivation Effect of Hydrogen and Methyl on the Structural and Electronic Properties of Silicon Quantum Dots: Density Functional Calculation

2016 ◽  
Vol 846 ◽  
pp. 375-382 ◽  
Author(s):  
Muhammad Mus-'ab Anas ◽  
Geri Gopir
Keyword(s):  
Quantum Dots ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Surface Passivation ◽  
Geometry Optimization ◽  
Point Of View ◽  
Silicon Quantum Dots ◽  
Radiative Relaxation ◽  
Structural And Electronic Properties

We have carried out a series of DFT calculations to investigate changes on the structural and electronic properties of Silicon (Si) quantum dots as a function of surface passivation. In particular, we have study non-polar passivation effect of hydrogen (H) and methyl (CH3) at the surface of quantum dots. From geometry optimization result, we find that clusters with reconstructed surfaces a complete methyl passivation is possible and steric repulsion prevents full passivation of Si dots with unreconstructed surfaces. On the electronic properties point of view, it is noticed for small nanocrystals, the presence of mini-gaps are more pronounced which can limit the non-radiative relaxation of excitons. Obviously, methyl passivation weakly affects the band gap values of silicon quantum dots, while it substantially decreases the band gap and reduce mini-gap appearance compared to hydrogen passivation Si QDs. On the basis of our results we propose that methyl terminated quantum dots may be size selected taking advantage of the reduction on mini-gap and the localization of electron as a function of the cluster size.

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