Theoretical study on the optical and electronic properties of graphene quantum dots doped with heteroatoms

2018 ◽  
Vol 20 (22) ◽  
pp. 15244-15252 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Beili Pang ◽  
Feifei Shao ◽  
ChunKai Zhang ◽  
...  

By the TD-DFT approach, we demonstrate that heteroatoms can assist charge transfer and alter the distribution of electron densities in doped-GQDs.

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).


Carbon ◽  
2019 ◽  
Vol 155 ◽  
pp. 491-498 ◽  
Author(s):  
Jianguang Feng ◽  
Qian Guo ◽  
Haiying Liu ◽  
Di Chen ◽  
Ziya Tian ◽  
...  

2019 ◽  
Vol 5 (4) ◽  
Author(s):  
Sumana Kundu ◽  
Vijayamohanan K. Pillai

Abstract Conventional inorganic semiconductor quantum dots (QDs) have numerous applications ranging from energy harvesting to optoelectronic and bio-sensing devices primarily due to their unique size and shape tunable band-gap and also surface functionalization capability and consequently, have received significant interest in the last few decades. However, the high market cost of these QDs, on the order of thousands of USD/g and toxicity limit their practical utility in many industrial applications. In this context, graphene quantum dot (GQD), a nanocarbon material and a new entrant in the quantum-confined semiconductors could be a promising alternative to the conventional toxic QDs due to its potential tunability in optical and electronic properties and film processing capability for realizing many of the applications. Variation in optical as well as electronic properties as a function of size, shape, doping and functionalization would be discussed with relevant theoretical backgrounds along with available experimental results and limitations. The review deals with various methods available so far towards the synthesis of GQDs along with special emphasis on characterization techniques starting from spectroscopic, optical and microscopic techniques along with their the working principles, and advantages and limitations. Finally, we will comment on the environmental impact and toxicity limitations of these GQDs and their hybrid nanomaterials to facilitate their future prospects. Graphical Abstract: Structure of doped, functionalized and hybrid GQDs


2021 ◽  
Vol 103 (23) ◽  
Author(s):  
H. V. Grushevskaya ◽  
G. G. Krylov ◽  
S. P. Kruchinin ◽  
B. Vlahovic ◽  
Stefano Bellucci

2021 ◽  
Vol 8 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Tahir Farooq ◽  
Javed Iqbal

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.


RSC Advances ◽  
2019 ◽  
Vol 9 (49) ◽  
pp. 28510-28524 ◽  
Author(s):  
Vivek Pandey ◽  
Vinay Kumar Tripathi ◽  
Keshav Kumar Singh ◽  
Tejasvi Bhatia ◽  
Nitesh Kumar Upadhyay ◽  
...  

Nanoparticles having strong optical and electronic properties are the most widely used materials in sensor development.


2007 ◽  
Vol 90 (18) ◽  
pp. 181933 ◽  
Author(s):  
M. Motyka ◽  
G. Sęk ◽  
K. Ryczko ◽  
J. Andrzejewski ◽  
J. Misiewicz ◽  
...  

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