A genetic algorithm approach to design principles for organic photovoltaic materials

Sousa, Leonardo Evaristo de; Silva Filho, Demétrio Antônio da; Silva, Piotr de; Ribeiro, Luciano; Oliveira Neto, Pedro Henrique de

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Sousa, Leonardo Evaristo de	-
dc.contributor.author	Silva Filho, Demétrio Antônio da	-
dc.contributor.author	Silva, Piotr de	-
dc.contributor.author	Ribeiro, Luciano	-
dc.contributor.author	Oliveira Neto, Pedro Henrique de	-
dc.date.accessioned	2020-06-26T17:29:06Z	-
dc.date.available	2020-06-26T17:29:06Z	-
dc.date.issued	2020	-
dc.identifier.citation	SOUSA, Leonardo Evaristo de et al. A genetic algorithm approach to design principles for organic photovoltaic materials. Advanced Theory and Simulations, 2000042, 2020.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/38288	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Wiley-VCH	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	A genetic algorithm approach to design principles for organic photovoltaic materials	pt_BR
dc.type	Preprint	pt_BR
dc.subject.keyword	Dispositivos fotovoltaicos orgânicos	pt_BR
dc.subject.keyword	Métodos de simulação	pt_BR
dc.subject.keyword	Algoritmos genéticos	pt_BR
dc.description.abstract1	The increase in the efficiency of organic photovoltaic (OPV) devices relies on understanding the underlying science of several interconnected physical mechanisms that prevent 1D optimization strategies to succeed. Here, a combination of kinetic Monte Carlo simulations of exciton dynamics with a genetic algorithm to automatically optimize the external quantum efficiency of donor–acceptor interfaces under different scenarios is employed. Simulations include phenomena from light absorption to exciton diffusion, dissociation, radiative recombination, and internal conversion, thus modeling the main physical processes that define the overall efficiency of an OPV up to charge separation. It is shown that when internal conversion is kept in check, the combination of optimal transition dipole moments and absorption energies points at low bandgap polymers as the most promising candidates for donor materials. However, when non-radiative deexcitation mechanisms are stronger, the optimization strategy shifts toward higher bandgaps, focusing rather on increasing the fluorescence quantum yield of the donor. Finally, the approach shows that adjusting the energy levels of the acceptor so that exciton transfers across the interface become negligible produces important gains in efficiency and at the same time reduces the system’s dependence on large electronic couplings. The findings indicate pathways for engineering highly efficient organic interfaces.	pt_BR
dc.description.unidade	Instituto de Física (IF)	pt_BR
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