Abstract

FOMINE, Serguei; VALLEJO NARVAEZ, Wilmer Esteban; VERA DE LA GARZA, César Gabriel  and  SOLIS RODRIGUEZ, Luis Daniel. Oligomeric approach to 2D materials modeling. Mundo nano [online]. 2022, vol.15, n.29, e00053.  Epub Aug 15, 2022. ISSN 2448-5691.  https://doi.org/10.22201/ceiich.24485691e.2022.29.69699.

Oligomeric approach has been originally developed to study electronic properties of conjugated polymers. This approach allows to access electronic properties of 1D systems otherwise difficult to calculate. We successfully extended this method to study electronic properties of 2D materials. In this review we summarize our recent work in this area. It has been established that large graphene nanoflake possess multiconfigurational singlet or even high spin ground state. Doping of 2D systems has also been explored and it has been demonstrated that doping allows to tune their electronic properties, including ionization potentials, electron affinities, reorganization energies and the very nature of the ground state. The electronic properties of novel 2D allotropies of carbon, phosphorus, germanium and silicon have been studied as well as their complexes with Li. Heterostructures, of different 2D allotropies are readily formed. This is an alternative method for tuning of their electronic properties.

Keywords : 2D-materials; nanoflakes; graphene allotropies; oligomeric approach; density functional theory.