Book Chapter10.1016/B978-0-12-814541-8.00005-7
Linear-Response and Real-Time, Time-Dependent Density Functional Theory for Predicting Optoelectronic Properties of Dye-Sensitized Solar Cells
Sarah I. Allec,Anshuman Kumar,Bryan M. Wong +2 more
- 01 Jan 2019
- pp 171-201
3
TL;DR: In this paper, the photoexcitation processes occurring in conventional DSSCs in which the absorption of a photon promotes an electron into an excited state were investigated using time-dependent density functional theory methods.
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Abstract: Dye-sensitized solar cells (DSSCs) show immense promise for efficiently converting solar energy to electricity. Ideally, one would like to use computational design beforehand to satisfy the various energy requirements and to optimize the electronic processes that would yield efficient charge separation. An important area where theory should contribute is the prediction of charge-transfer effects arising from different donor/acceptor groups in order to guide chemical synthesis. In this chapter, we focus on the photoexcitation processes occurring in conventional DSSCs in which the absorption of a photon promotes an electron into an excited state. These types of simulations require the use of accurate, yet efficient, time-dependent quantum-dynamical methods. Here, we examine two time-dependent density functional theory methods applied to DSSC dyes: (1) a linear-response approach that yields excited-state properties by solving a frequency-domain equation, and (2) a real-time approach that also gives excited-state properties, but using a time-domain approach.
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Citations
Dye-sensitized solar cells strike back.
Ana B. Muñoz-García,Iacopo Benesperi,Gerrit Boschloo,Javier J. Concepcion,Jared H. Delcamp,Elizabeth A. Gibson,Gerald J. Meyer,Michele Pavone,Henrik Pettersson,Anders Hagfeldt,Marina Freitag +10 more
TL;DR: Dye-sensitized solar cells (DSCs) have experienced a renaissance as the best technology for several niche applications that take advantage of DSC's unique combination of properties: at low cost, they are composed of non-toxic materials, are colorful, transparent, and very efficient in low light conditions.
Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds.
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Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost
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References
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.
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.
94.9K
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
49.6K