Berlin 2012 – scientific programme

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AKE: Arbeitskreis Energie

AKE 13: Erneuerbare Energie: Solarenergie und Integration

AKE 13.2: Talk

Wednesday, March 28, 2012, 17:15–17:30, EW 201

Ab initio study of organic solar cell devices — •Amaury M Souza, Ivan Rungger, and Stefano Sanvito — Trinity College Dublin, Dublin 2, Republic of Ireland

Since Grätzel and O’Regan published their remarkable paper in 1991[1], photovoltaic solar cells have attracted significant attention due to the demand for renewable energy resources. The capability of converting light into electrical energy with lower cost and higher efficiency than the solid-state devices are the greatest challenge of the area. The so-called dye-sensitized Solar Cells (DSCs) consist of using organic molecules as the optical active part of the device, sandwiched between a transparent semiconductor and a counter electrode. They have been studied both theoretical[2] and experimentally[3] showing a promising alternative to enhance the efficiency and cost.In the present work we carried out ab-initio calculations to study the charge transport properties of solar cells devices. We have investigated several donor-acceptor organic molecules sandwiched between TiO₂ and Au electrodes by means of NEGF formalism implemented on SMEAGOL code. In order simulate the exciton creation, a constrained-DFT method (C-DFT) was applied and the transport properties of the whole system was calculated for two different electronic configurations, namely, the DFT ground state and the constrained excited state.

[1] B. O’Regan and M. Gratzel. Nature, 353, 737, 1991.

[2] Na Sai et. al.PRB, 121309, 83, 2011.

[3] Yongbo Yuan et. al. Nature Materials, 296, 10, 2011.