Extended models for polar interfaces in bulk heterojunctions, balance of excitonic and charge transfer states

Methods: second-order algebraic construction (ADC(2)) and TD-DFT using long-range corrected functionals

Collaboration partners: Itamar Borges, Jr. (Instituto Militar de Engenheria, Rio de Janeiro, Brazil), Sergei Tretiak (Los Alamos National Laboratory, USA), Adélia Aquino (Texas Tech University, Texas, USA)

Organic photovoltaics: Excitons and Charge Transfer

Hans Lischka and Miklos Kertesz

Poly(thieno[3,4-b]thiophene benzodithiophene) (PTB1)/C60
I. Borges, Jr, A. J. A. Aquino, A. Köhn, R. Nieman, W. L. Hase, L. X. Chen and H. Lischka
J. Am. Chem. Soc. 135 (2013) 18252-18255

Electron density difference for charge transfer state

Larger models

R. Nieman, H. Tsai, W. Nie, A. J. A. Aquino, A. D. Mohite, S. Tretiak, H. Li, H. Lischka
Nanoscale 10(2018) 451