10th WCCMS Chile 2016

Theoretical Study of Copolymers for Photovoltaic Materials

Alejandro Pizarro Luna,1 Christian Sánchez Villalón,2 Desmond MacLeod Carey3
1
Universidad Andres Bello, Centro de Nanociencias Aplicadas (CENAP), Doctorado de Fisicoquímica
Molecular, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, República 275, Santiago, Chile.
2
Universidad Austral de Chile, Facultad de Ciencias, Instituto de Química, Campus Isla Teja, Valdivia, Chile.
3
Universidad Autónoma de Chile, Inorganic Chemistry and Molecular Materials Center, Instituto de Ciencias
Químicas Aplicadas, Facultad de Ingeniera, El Llano Subercaseaux 2801, San Miguel, Santiago, Chile.
alejandro.pizarro.luna@gmail.com , christiansanchez@uach.cl , desmond.macleod@uautonoma.cl

In the field of renewable energy, the area concerning organic photovoltaic cells is one of the most investigated in the world.
Impressive advancements have been achieved in the last ten years1,2. However, the power conversion efficiency (η) of the
organic photovoltaic cells has stayed significantly below to that of inorganic cells, so the efforts dedicated to the
improvement of the cells must continue. Photovoltaic cells made of conjugated polymeric materials have a high
technological potential as an alternative source to generate electrical power. Within our current interest in Photovoltaic,
cells,3,4 the aim of this work is to structurally design organic dyes and conjugated copolymers with the potential to be
utilised in photovoltatic cells. Here, we have investigated the band structure and electronic properties in a series of
thiophene co-polymers for photovoltaic applications, see Figure 1. To understand and accurately predict the electronic
properties in these materials, we utilized hybrid functionals to investigate the molecular structure, electronic band structures,
bond lenght alternation and nuclear independent chemical shifts and to be guided by rational chemical intuition for
designing low band gap polymers in photovoltaic materials.

Figure 1: Copolymers for Photovoltaic appications.

Acknowledgements:
The authors acknowledge funding from Grants FONDECYT 1131123, and Millennium Nucleus RC120001.

References:
[1] F. Nickel, T. Haas, E. Wegner, D. Bahro, S. Salehin, O. Kraft, Sol. Energy Mater. Sol. Cells 130, 317–321 (2014).
[2] P. Kumar, S. Chand, Prog. Photovolt: Res. Appl. 20, 377 (2012).
[3] C.O. Sanchez, P. Sobarzo, N. Gatica, D. MacLeod Carey, J. Chilean Chemical Society 60, 3040-3044 (2015)
[4] C.O. Sánchez, E. Schott, X. Zárate, D. MacLeod Carey, P. Sobarzo, N. Gatica, Polymer Bulletin 72, 897-913 (2015)
[5] C.O. Sánchez, P. Sobarzo, N. Gatica, New Journal of Chemistry 39, 7979-7987 (2015)

Punta de Tralca, October 17-20, 2016

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