abstract
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory with the hybrid Heyd-Scuseria-Ernzerhof functional and a 6-31G(d,p) basis set. The bandgap across these structures decreases with the rise of sp(3)-carbon content until metallic behavior is observed. A further increase induces a reopening of the bandgap, revealing a reentrant semiconducting behavior in this class of materials. This behavior is understood in terms of the new electronic states originated by polymeric bonding and the effect of the volume reduction on the dispersion of sp(2)-states. This study highlights the fullerite polymers as a magnificent platform to tune electronic properties.
keywords
BAND-GAP; UNCONVENTIONAL SUPERCONDUCTIVITY; HIGH-PRESSURE; SOLID C-60; SUPERHARD; CARBON; PHASES
subject category
Physics
authors
Laranjeira, J; Marques, L; Melle-Franco, M; Strutynski, K
our authors
Jorge Diogo Marques Laranjeira
PhD Student
Karol Strutyński
Assistant Researcher
Leonel Marques Vitorino Joaquim
Assistant Professor
Manuel Melle-Franco
Principal ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
acknowledgements
This work was developed within the scope of the Project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC) and POCI-01-0145-FEDER-031326 financed through FCT and co-financed by FEDER. In addition, the 2022.07534.CEECIND researcher contract and the SFRH/BD/139327/2018 PhD Grant, both funded by FCT, are gratefully acknowledged.