Organic Photovoltaics

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), SergeitTretiak (Los Alamos National Laboratory, USA), Adélia Aquino (Tianjin University, Tianjin, China)

 

Organic photovoltaics: Excitons and Charge Transfer

Poly(thieno[3,4-b]thiophene benzodithiophene) (PTB1)/C60
J. Am. Chem. Soc. 135 (2013) 18252-18255

Electron density difference for charge transfer state

Larger Models

Work in progress, Reed Nieman, Adelia J. A. Aquino, Sergei Tretiak, Hao Li, Hans Lischka