Carbon Nanodots from an In Silico Perspective
Francesca Mocci,Leon de Villiers Engelbrecht,Chiara Olla,Antonio Cappai,Maria Francesca Casula,Claudio Melis,Luigi Stagi,Aatto Laaksonen,Carlo Maria Carbonaro +8 more
76
TL;DR: Carbon nanodots (CNDs) are the latest and most shining rising stars among photoluminescent (PL) nanomaterials as discussed by the authors , with a long list of benefits and emerging applications.
read more
Abstract: Carbon nanodots (CNDs) are the latest and most shining rising stars among photoluminescent (PL) nanomaterials. These carbon-based surface-passivated nanostructures compete with other related PL materials, including traditional semiconductor quantum dots and organic dyes, with a long list of benefits and emerging applications. Advantages of CNDs include tunable inherent optical properties and high photostability, rich possibilities for surface functionalization and doping, dispersibility, low toxicity, and viable synthesis (top-down and bottom-up) from organic materials. CNDs can be applied to biomedicine including imaging and sensing, drug-delivery, photodynamic therapy, photocatalysis but also to energy harvesting in solar cells and as LEDs. More applications are reported continuously, making this already a research field of its own. Understanding of the properties of CNDs requires one to go to the levels of electrons, atoms, molecules, and nanostructures at different scales using modern molecular modeling and to correlate it tightly with experiments. This review highlights different in silico techniques and studies, from quantum chemistry to the mesoscale, with particular reference to carbon nanodots, carbonaceous nanoparticles whose structural and photophysical properties are not fully elucidated. The role of experimental investigation is also presented. Hereby, we hope to encourage the reader to investigate CNDs and to apply virtual chemistry to obtain further insights needed to customize these amazing systems for novel prospective applications.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Carbon dots: mysterious past, vibrant present, and expansive future
TL;DR: Carbon dots (CDs) are a vibrant subset of luminescent nanomaterials exhibiting structural and physicochemical properties that make them an ideal platform for the development of biological imaging agents, optoelectronic devices, and energy conversion/storage devices as discussed by the authors .
144
Properties, synthesis, and applications of carbon dots: A review
TL;DR: The photoluminescence of CDs depends on various parameters including synthesis methods, starting materials, surface states, and heteroatom doping as mentioned in this paper , and the properties of CDs such as the optical, physical, chemical, and structural properties resulting from the particles synthesis design.
143
Carbon Dots Based Photoinduced Reactions: Advances and Perspective
TL;DR: In this article , the classification, microstructures, general synthetic methods, optical and photoelectrical properties of carbon dots are systematically summarized and several critical issues remaining in photocatalysis field are also proposed.
83
Carbon Dots for Electroluminescent Light-emitting Diodes: Recent Progress and Future Prospects.
Yuxin Shi,Wen Su,Fanglong Yuan,Ting Yuan,Xianzhi Song,Yu Han,Shuyan Wei,Yang Zhang,Yunchao Li,Xiaohong Li,Louzhen Fan +10 more
TL;DR: In this paper , a comprehensive overview of currently explored CDs, focusing on their key optical characteristics, is presented, which are closely related to the structural design of CDs from their carbon core to surface modifications to macroscopic structural engineering, including the embedding of CDs in the matrix or spatial arrangement of CDs.
65
Carbon Dot Based Multicolor Electroluminescent LEDs with Nearly 100% Exciton Utilization Efficiency.
Boyang Wang,Hongwei Wang,Yongsheng Hu,Geoffrey I. N. Waterhouse,Siyu Lu +4 more
- 24 Jul 2023
TL;DR: Researchers developed carbon dot-based multicolor electroluminescent LEDs with nearly 100% exciton utilization efficiency by creating composite films with poly(9-vinylcarbazole), achieving high external quantum efficiency and current efficiency.
37
References
Boron Precursor-Dependent Evolution of Differently Emitting Carbon Dots
TL;DR: The proposed method has been tactfully made interference free for the quantitative measure of Fe(III) and AA in real samples, and new photophysical properties of the CDs with variable boron contents supplement information that is hitherto unknown.
58
Linear-scaling time-dependent density-functional theory in the linear response formalism
Tim J. Zuehlsdorff,Nicholas D. M. Hine,James S. Spencer,Nicholas M. Harrison,D. Jason Riley,Peter D. Haynes +5 more
TL;DR: In this article, the authors present an implementation of time-dependent density functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures.
56
Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots
Mária Sudolská,Michal Otyepka +1 more
TL;DR: In this paper, an ensemble approach for modeling the absorption and fluorescence spectra of nitrogen-doped carbon dots was proposed to reveal how the type and content of nitrogen, as well as chromophore variability, affect the optical properties.
54
Long-range correction for tight-binding TD-DFT
Alexander Humeniuk,Roland Mitrić +1 more
TL;DR: Two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB) are presented, which pave the way for using lc-TD- DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DF TB fails to describeThe high degree of conjugation and produces spurious low-lying charge transfer states.
53
Structural Dynamics of Carbon Dots in Water and N, N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations.
TL;DR: These simulations showed that surface functionalized CDs are stable in a water environment through the formation of an extensive hydrogen bonding network, and the developed protocol, builder, and parameters will facilitate future studies addressing various aspects of structural features of CDs and nanocomposites containing CDs.
53