Journal ArticleDOI
First-Principles Investigation on Electronic Properties of Quantum Dot-Sensitized Solar Cells Based on Anatase TiO2 Nanotubes
Cunku Dong,Xin Li,Jingyao Qi +2 more
TLDR
In this article, the first principles of quantum mechanical investigation on CdS quantum dots (QDs) adsorbed on anatase TiO2 nanotubes (TiO2NTs) in QDSSCs were performed using the density functional theory (DFT) approach.Abstract:
The first-principles quantum mechanical investigation on CdS quantum dots (QDs) adsorbed on anatase TiO2 nanotubes (TiO2NTs) in quantum dot-sensitized solar cells (QDSSCs) was performed using the density functional theory (DFT) approach. The geometry and electronic coupling between a CdS QD and the TiO2NT have been examined for the first time, together with a detailed discussion of interfacial electron transfer and electron transport models along the TiO2NT. It has been found that adsorbate states are introduced in the band gap of the TiO2NT upon the adsorption of a CdS QD on the TiO2NT surface, and an electron transfers from the sulfur atoms of a CdS QD to the conduction band of the TiO2NT upon adsorption of visible light. The unique TiO2NT structure offers a one-dimensional directional pathway for electron transport across the semiconductor substrate through titanium dx2–y2 and dz2 orbitals. Our work is of great benefit for understanding the charge separation process at the heterogeneous interface and t...read more
Citations
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Journal ArticleDOI
Titanium Dioxide Nanomaterials for Photovoltaic Applications
TL;DR: This paper presents a meta-analyses of the chiral stationary phase transition of Na6(CO3)(SO4) to Na2SO4 using a high-performance liquid chromatography apparatus (HPCA) for the first time.
Journal ArticleDOI
Quantum dot-sensitized solar cells
TL;DR: A comprehensive overview of the development of quantum dot-sensitized solar cells (QDSCs) is presented in this paper, including the fundamental principles, key materials in QDSCs, recombination control, and stability issues.
Journal ArticleDOI
Counter Electrodes for Quantum-Dot-Sensitized Solar Cells
Insung Hwang,Kijung Yong +1 more
TL;DR: In this paper, the basic working principles of QDSSCs are covered, and some widely used analytical tools for CEs are discussed, such as current density-voltage measurements, electrochemical impedance spectroscopy, cyclic voltammetry, and Tafel polarization measurements.
Journal ArticleDOI
Enhanced photocatalytic properties of titania–graphene nanocomposites: a density functional theory study
TL;DR: This work systematically studied the mechanism for the enhanced photocatalytic activities of TiO2-graphene composites by using density functional theory (DFT) calculations, and calculated electronic properties including total and difference charge density, as well as charge population demonstrate the polarization and electron redistribution for the composites.
Journal ArticleDOI
Synthesis of co-doped Yb3+-Er3+:ZrO2 upconversion nanoparticles and their applications in enhanced photovoltaic properties of quantum dot sensitized solar cells
D. Ramachari,Diego Esparza,Tzarara López-Luke,V. H. Romero,Leonardo Perez-Mayen,E. De la Rosa,C.K. Jayasankar +6 more
TL;DR: In this article, the authors explored the development of Yb3+-Er3+ co-doped ZrO2 nanoparticles to coat on TiO2/CdS/ZnS configuration to boost the photoconversion efficiency of quantum dot sensitized solar cells.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
TL;DR: In this article, an upper theoretical limit for the efficiency of p−n junction solar energy converters, called the detailed balance limit of efficiency, has been calculated for an ideal case in which the only recombination mechanism of holeelectron pairs is radiative as required by the principle of detailed balance.
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The surface science of titanium dioxide
TL;DR: Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (1.1) and anatase surfaces is reviewed in this paper.
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Experimental Determination of the Extinction Coefficient of CdTe, CdSe, and CdS Nanocrystals
TL;DR: In this article, the extinction coefficient per mole of nanocrystals at the first exitonic absorption peak, e.g., for high-quality CdTe, CdSe, and CdS, was found to be strongly dependent on the size of the nanocrystal, between a square and a cubic dependence.