Cheick Oumar DIARRA

Conflict of Interest The authors declare no conflict of interest. References 1 , The Structure of Amorphous Materials Using Molecular Dynamics, IOP Publishing, Bristol, UK 2022. 2 , , , , , J. Chem. Phys. 1984, 81, 3684. 3 , J. Chem. Phys. 1980, 72, 2384. 4 , J. Chem. Phys. 1984, 81, 511. 5 , Mol. Phys. 1984, 52, 255. 6 , J. Phys.: Condens. Matter 1990, 2, SA115. 7 , J. Phys. Soc. Jpn. 2001, 70, 75. 8 , Phys. Rev. A 1985, 31, 1695. 9 , , , , J. Appl. Phys. 2013, 114, 033525. 10 , , , , Phys. Rev. B 2016, 94, 054304.

Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics† Cheick Oumar Diarra, a Mauro Boero, b Emilie Steveler, a Thomas Heiser a and Evelyne Martin *a Abstract Poly(3-hexylthiophene) (P3HT) is a polymer used in organic solar cells as a light absorber and an electron donor. Photogenerated excitons diffuse and dissociate into free charge carriers provided they reach the absorber boundaries. The device efficiency is therefore dependent on the exciton diffusion.