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Centro de Investigaciones Interdisciplinarias en Ciencias y Humanidades, UNAM; Instituto de Ciencias Aplicadas y Tecnología, UNAM; Centro de Nanociencias y Nanotecnología, UNAM
Revista
Repositorio
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx
Fomine, Serguei, et al. (2022). Oligomeric approach to 2D materials modeling. Mundo Nano. Revista Interdisciplinaria en Nanociencias y Nanotecnología; Vol. 15 Núm. 29, 2022: La ciencia computacional en las NyN; 1e-19e. Recuperado de https://repositorio.unam.mx/contenidos/4147829
Autor(es)
Fomine, Serguei; Vallejo Narváez, Wilmer Esteban; Vera De La Garza, César Gabriel; Solís Rodríguez, Luis Daniel
Tipo
Artículo de Investigación
Área del conocimiento
Multidisciplina
Título
Oligomeric approach to 2D materials modeling
Fecha
2021-12-08
Resumen
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.
Idioma
eng
ISSN
ISSN electrónico: 2448-5691; ISSN impreso: 2007-5979
