Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

Sara Tortorella (1) , Maurizio Mastropasqua Talamo (2) , Antonio Cardone (3) , Mariachiara Pastore (4) , Filippo de Angelis (4)

1 UNIPG - Università degli Studi di Perugia = University of Perugia
2 UNIBA - Università degli studi di Bari Aldo Moro = University of Bari Aldo Moro
3 ICCOM - Istituto di Chimica dei Composti Organometallici
4 CLHYO - Computational Laboratory for Hybrid/Organic Photovoltaics

Domaines: Chimie théorique et/ou physique

Sara Tortorella, Maurizio Mastropasqua Talamo, Antonio Cardone, Mariachiara Pastore, Filippo de Angelis. Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells. Journal of Physics: Condensed Matter, 2016, 28 (7), pp.074005. ⟨10.1088/0953-8984/28/7/074005⟩. ⟨hal-02386999⟩