"The Electronic Structure of Dye-Sensitized TiO2 Clusters"
The development of solar cells is driven by the need for clean and sustainable
energy. Organic and dye sensitized cells (DSC) are considered as promising
alternatives for traditional single crystal silicon cells, particularly for
large area, low cost applications. However, the efficiency of such cells is
still far from the theoretical limit.
First-principles quantum mechanical simulations may be used for computer-aided
design of new materials, material combinations, and nano-structures for more
efficient organic and dye-sensitized cells. To this end, it is important to
obtain an accurate description of the electronic structure, including the
fundamental gaps and energy level alignment at interfaces. This requires a
treatment beyond ground-state density functional theory (DFT). Within the
framework of many-body perturbation theory (MBPT), these properties may be
calculated using the GW approximation, where G is the one-particle Green's
function and W is the dynamically screened Coulomb potential.
In this talk I will provide an introduction to GW methods and demonstrate their
applications to the components of organic and dye-sensitized solar cells: TiO2
clusters [1], organic semiconductors [2,3], dyes [4,5], and dye-sensitized TiO2
clusters [6,7].
References:
[1] N. Marom, M. Kim, and J. R. Chelikowsky, Phys. Rev. Lett. 108, 106801 (2012)
[2] T. Körzdörfer and N. Marom, PRB 86, 041110(R) (2012)
[3] N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Körzdörfer, J. R. Chelikowsky,
A. Rubio, M. Scheffler, and P. Rinke, PRB 86 245127 (2012)
[4] N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, and L. Kronik, Phys. Rev.
B 84, 195143 (2011)
[5] E. Salomon, P. Amsalem, N. Marom, M. Vondracek, L. Kronik, N. Koch, and T.
Angot, Phys. Rev. B 87 075407 (2013)
[6] N. Marom, J. E. Moussa, X. Ren, A. Tkatchenko, and J. R. Chelikowsky, Phys.
Rev. B 84, 245115 (2011)
[7] N. Marom, T. Körzdörfer, X. Ren, A. Tkatchenko, and J.R. Chelikowsky, to be
published