Ontology highlight
ABSTRACT:
SUBMITTER: Zhang C
PROVIDER: S-EPMC7221657 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Nanomaterials (Basel, Switzerland) 20200424 4
First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the m ...[more]