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 ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Charge Transfer ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Graphene Quantum Dots ◽  
Electron Densities ◽  
Optical And Electronic Properties ◽  
Td Dft

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

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

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).

Theoretical insights into tunable optical and electronic properties of graphene quantum dots through phosphorization

Carbon ◽  
2019 ◽  
Vol 155 ◽  
pp. 491-498 ◽  
Author(s):  
Jianguang Feng ◽  
Qian Guo ◽  
Haiying Liu ◽  
Di Chen ◽  
Ziya Tian ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Graphene Quantum Dots ◽  
Optical And Electronic Properties

Synthesis and characterization of graphene quantum dots

2019 ◽  
Vol 5 (4) ◽  
Author(s):  
Sumana Kundu ◽  
Vijayamohanan K. Pillai
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Graphene Quantum Dots ◽  
Industrial Applications ◽  
Promising Alternative ◽  
Nanocarbon Material ◽  
Optical And Electronic Properties ◽  
Significant Interest ◽  
Microscopic Techniques

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

scholarly journals Electronic properties and quasi-zero-energy states of graphene quantum dots

2021 ◽  
Vol 103 (23) ◽  
Author(s):  
H. V. Grushevskaya ◽  
G. G. Krylov ◽  
S. P. Kruchinin ◽  
B. Vlahovic ◽  
Stefano Bellucci
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Graphene Quantum Dots ◽  
Zero Energy ◽  
Energy States

Effect of doping on the opto-electronic properties of hollow spheroid ZnO quantum dots: A theoretical study

2021 ◽  
Vol 270 ◽  
pp. 115220
Author(s):  
Sankarasubramanian Gopalakrishnan ◽  
Ramasamy Shankar ◽  
Ponmalai Kolandaivel
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Zno Quantum Dots ◽  
Effect Of Doping

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 Nitrogen donor ligand for capping ZnS quantum dots: a quantum chemical and toxicological insight

RSC Advances ◽  
2019 ◽  
Vol 9 (49) ◽  
pp. 28510-28524 ◽  
Author(s):  
Vivek Pandey ◽  
Vinay Kumar Tripathi ◽  
Keshav Kumar Singh ◽  
Tejasvi Bhatia ◽  
Nitesh Kumar Upadhyay ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Quantum Chemical ◽  
Donor Ligand ◽  
Sensor Development ◽  
Nitrogen Donor Ligand ◽  
Optical And Electronic Properties ◽  
Nitrogen Donor

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

scholarly journals Optical and electronic properties of GaAs-based structures with columnar quantum dots

2007 ◽  
Vol 90 (18) ◽  
pp. 181933 ◽  
Author(s):  
M. Motyka ◽  
G. Sęk ◽  
K. Ryczko ◽  
J. Andrzejewski ◽  
J. Misiewicz ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Optical And Electronic Properties
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