Exploring the Impact of the HOMO–LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor–Acceptor Core Systems

• Nickel Blankevoort,
• Pablo Bastante,
• Ross J. Davidson,
• Rebecca J. Salthouse,
• Abdalghani H. S. Daaoub,
• Pilar Cea,
• Santiago Martin Solans,
• Andrei S. Batsanov,
• Sara Sangtarash,
• Martin R. Bryce,
• Nicolas Agrait,
• Hatef Sadeghi

Affiliations

Nickel Blankevoort

Device Modelling Group, School of Engineering, University of Warwick, Coventry, U.K.

Pablo Bastante

Departamento de Física de la Materia Condensada C-III, Universidad Autónoma de Madrid, Madrid, Spain

Ross J. Davidson

Department of Chemistry, Durham University, Durham, U.K.

Rebecca J. Salthouse

Department of Chemistry, Durham University, Durham, U.K.

Abdalghani H. S. Daaoub

Device Modelling Group, School of Engineering, University of Warwick, Coventry, U.K.

Pilar Cea

Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC−Universidad de Zaragoza, Zaragoza, Spain

Santiago Martin Solans

Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC−Universidad de Zaragoza, Zaragoza, Spain

Andrei S. Batsanov

Department of Chemistry, Durham University, Durham, U.K.

Sara Sangtarash

Device Modelling Group, School of Engineering, University of Warwick, Coventry, U.K.

Martin R. Bryce

Department of Chemistry, Durham University, Durham, U.K.

Nicolas Agrait

Departamento de Física de la Materia Condensada C-III, Universidad Autónoma de Madrid, Madrid, Spain

Hatef Sadeghi

Device Modelling Group, School of Engineering, University of Warwick, Coventry, U.K.