| 1. |
- Ning, Zhijun, et al.
(author)
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Role of surface ligands in optical properties of colloidal CdSe/CdS quantum dots.
- 2011
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In: Physical chemistry chemical physics : PCCP. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 13:13, s. 5848-54
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Journal article (peer-reviewed)abstract
- In order to study the role of surface ligands in determining optical properties of colloidal quantum dots (QDs), we have selectively fabricated and studied CdSe/CdS core-shell QDs with strongly confined electron and hole states attached with commonly used surface ligands. Optical properties, viz. absorption and fluorescence of these QDs, are characterized from which salient changes have been observed for different ligand substitutions which, through theoretical analysis, can be associated with electronic structure properties of the QD-ligand composite systems, in particular localization of wave functions of electrons and holes in the QDs and the band matching of the HOMO-LUMO gap of the ligands. The findings can be utilized to facilitate the understanding and optimization of properties of QD biomarkers with functionalizing surface ligands for targeting cellular objects.
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| 2. |
- Huang, Jing, et al.
(author)
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Improved Performance of Colloidal CdSe Quantum Dot-Sensitized Solar Cells by Hybrid Passivation
- 2014
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In: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 6:21, s. 18808-18815
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Journal article (peer-reviewed)abstract
- A hybrid passivation strategy is employed to modify the surface of colloidal CdSe quantum dots (QDs) for quantum dot-sensitized solar cells (QDSCs), by using mercaptopropionic acid (MPA) and iodide anions through a ligand exchange reaction in solution. This is found to be an effective way to improve the performance of QDSCs based on colloidal QDs. The results show that MPA can increase the coverage of the QDs on TiO2 electrodes and facilitate the hole extraction from the photoxidized QDs, and simultaneously, that the iodide anions can remedy the surface defects of the CdSe QDs and thus reduce the recombination loss in the device. This hybrid passivation treatment leads to a significant enhancement of the power conversion efficiency of the QDSCs by 41%. Furthermore, an optimal ratio of iodide ions to MPA was determined for favorable hybrid passivation; results show that excessive iodine anions are detrimental to the loading of the QDs. This study demonstrates that the improvement in QDSC performance can be realized by using a combination of different functional ligands to passivate the QDs, and that ligand exchange in solution effective approach to introduce can be an different ligands.
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| 3. |
- Li, Xin, et al.
(author)
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Cross-Linked Polysaccharide Assemblies in Marine Gels : An Atomistic Simulation
- 2013
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In: Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185 .- 1948-7185. ; 4:16, s. 2637-2642
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Journal article (peer-reviewed)abstract
- Marine polymeric gels or colloidal nano- and microgels have been shown to contribute significantly to the primary marine aerosol and cloud condensation nuclei over remote marine areas. A microscopic understanding of such biologically derived matter at the sea air interface is important for future development of global climate models, but unfortunately cannot be obtained from modern characterization techniques. In this contribution, we employ molecular dynamics simulations to reveal the atomistic details of marine polymeric gels represented by anionic polysaccharide assemblies. The ionic bonds formed between polysaccharides and metal ions in seawater as well as the hydrophobic contribution to surface area are investigated in detail, and destabilization of the assemblies upon removal of Ca2+ or acidification is explained. These results provide insight into physicochemical properties of polysaccharide-Ca2+ structures and enable future studies of their roles of in the wetting process of cloud droplet activation.
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| 4. |
- Zhang, Fuguo, et al.
(author)
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A facile route to grain morphology controllable perovskite thin films towards highly efficient perovskite solar cells
- 2018
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In: Nano Energy. - : Elsevier BV. - 2211-2855 .- 2211-3282. ; 53, s. 405-414
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Journal article (peer-reviewed)abstract
- Perovskite photovoltaics have recently attracted extensive attention due to their unprecedented high power conversion efficiencies (PCEs) in combination with primitive manufacturing conditions. However, the inherent polycrystalline nature of perovskite films renders an exceptional density of structural defects, especially at the grain boundaries (GBs) and film surfaces, representing a key challenge that impedes the further performance improvement of perovskite solar cells (PSCs) and large solar module ambitions towards commercialization. Here, a novel strategy is presented utilizing a simple ethylammonium chloride (EACl) additive in combination with a facile solvent bathing approach to achieve high quality methyammonium lead iodide (MAPbI3) films. Well-oriented, micron-sized grains were observed, which contribute to an extended carrier lifetime and reduced trap density. Further investigations unraveled the distinctively prominent effects of EACl in modulating the perovskite film quality. The EACl was found to promote the perovskite grain growing without undergoing the formation of intermediate phases. Moreover, the EACl was also revealed to deplete at relative low temperature to enhance the film quality without compromising the beneficial bandgap for solar cell applications. This new strategy boosts the power conversion efficiency (PCE) to 20.9% and 19.0% for devices with effective areas of 0.126 cm2 and 1.020 cm2, respectively, with negligible current hysteresis and enhanced stability. Besides, perovskite films with a size of 10 × 10 cm2, and an assembled 16 cm2(5 × 5 cm2 module) perovskite solar module with a PCE of over 11% were constructed.
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| 5. |
- Chiragwandi, Zackary, 1968, et al.
(author)
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Properties of a bio-photovoltaic nano-device
- 2008
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In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 112:48, s. 18717-18721
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Journal article (peer-reviewed)abstract
- Properties of an on-chip photovoltaic nanodevice are demonstrated. The dyes comprise green florescent proteins(GFP). Dependence of recently reported zero external potential bias (ZEPB) photocurrent (I) on temperature,power, and wavelength (λ) is shown. Correlation between UV-vis spectrum of the GFP and the ZEPB I(λ)of the device is reported. The temperature dependence suggests the ZEPB photocurrent to reflect a liquidcrystal type ordering where the current declines monotonically with increasing temperature. The influence ofan external bias on the photocurrent is demonstrated. The resulting light-induced current is analyzed in termsof resistive and quantum mechanical contributions.
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| 6. |
- Yuan, Chunze, et al.
(author)
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Simultaneous Multiple Wavelength Upconversion in a Core-Shell Nanoparticle for Enhanced Near Infrared Light Harvesting in a Dye-Sensitized Solar Cell
- 2014
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In: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 6:20, s. 18018-18025
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Journal article (peer-reviewed)abstract
- The efficiency of most photovoltaic devices is severely limited by near-infrared (NIR) transmission losses. To alleviate this limitation, a new type of colloidal upconversion nanoparticles (UCNPs), hexagonal core-shell-structured beta-NaYbF4:Er3+(2%)/NaYF4:Nd3+(30%), is developed and explored in this work as an NIR energy relay material for dye-sensitized solar cells (DSSCs). These UCNPs are able to harvest light energy in multiple NIR regions, and subsequently convert the absorbed energy into visible light where the DSSCs strongly absorb. The NIR-insensitive DSSCs show compelling photocurrent increases through binary upconversion under NIR light illumination either at 785 or 980 nm, substantiating efficient energy relay by these UCNPs. The overall conversion efficiency of the DSSCs was improved with the introduction of UCNPs under simulated AM 1.5 solar irradiation.
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| 7. |
- Bergstrand, Jan, et al.
(author)
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On the decay time of upconversion luminescence
- 2019
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In: Nanoscale. - : Royal Society of Chemistry. - 2040-3364 .- 2040-3372. ; 11:11, s. 4959-4969
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Journal article (peer-reviewed)abstract
- In this study, we systematically investigate the decay characteristics of upconversion luminescence (UCL) under anti-Stokes excitation through numerical simulations based on rate-equation models. We find that a UCL decay profile generally involves contributions from the sensitizer's excited-state lifetime, energy transfer and cross-relaxation processes. It should thus be regarded as the overall temporal response of the whole upconversion system to the excitation function rather than the intrinsic lifetime of the luminescence emitting state. Only under certain conditions, such as when the effective lifetime of the sensitizer's excited state is significantly shorter than that of the UCL emitting state and of the absence of cross-relaxation processes involving the emitting energy level, the UCL decay time approaches the intrinsic lifetime of the emitting state. Subsequently, Stokes excitation is generally preferred in order to accurately quantify the intrinsic lifetime of the emitting state. However, possible cross-relaxation between doped ions at high doping levels can complicate the decay characteristics of the luminescence and even make the Stokes-excitation approach fail. A strong cross-relaxation process can also account for the power dependence of the decay characteristics of UCL.
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| 8. |
- Bondesson, Laban, et al.
(author)
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Density functional theory calculations of hydrogen bonding energies of drug molecules
- 2006
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In: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014 .- 0166-1280. ; 776:1-3, s. 61-68
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Journal article (peer-reviewed)abstract
- Hydrogen bonding energies of several drug molecules have been calculated using hybrid density functional theory with inclusion of basis set superposition error corrections. The calculated total hydrogen bonding energy of each drug molecule has been compared with the result of a conceptually simple additive model, from which the summation of hydrogen bonding energies of individual polar groups present in the drug molecule are considered. It is shown that the validity of the additive model is strongly conditional, and to some extent predictable: In cases where the hydrogen bonding group is isolated the addition model can be of relevance, while in cases where the hydrogen bonding groups are interconnected through pi-conjugation rings or chains of the drug molecules it introduces substantial errors. It is suggested that such strong cooperative effects of hydrogen bonds should always be taken into account for evaluation of the hydrogen bonding energies of drug molecules.
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| 9. |
- Bondesson, Laban, et al.
(author)
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Hydrogen bonding effects on infrared and Raman spectra of drug molecules
- 2007
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In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy. - : Elsevier BV. - 1386-1425 .- 1873-3557. ; 66:2, s. 213-224
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Journal article (peer-reviewed)abstract
- Infrared and Raman spectra of three drug molecules, aspirin, caffeine and ibuprofen, in gas phase and in aqueous solution have been simulated using hybrid density functional theory. The long range solvent effect is modelled by the polarizable continuum model, while the short range hydrogen bonding effects are taken care of by the super-molecular approach with explicit inclusion of water molecules. The calculated spectra are found to compare well with available experimental results. The agreement obtained make grounds for proposing theoretical modeling as a tool for characterizing changes in the bonding environments of drug molecules in terms of particular variations in their IR and Raman spectra.
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| 10. |
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