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Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Acceso Abierto
ID Minciencias: ART-0000088021-116
Ranking: ART-ART_A2

Abstract:

Abstract We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on the structure and the electron energy states of the nanostructure. Compared to pristine blue-phosphorene nanotubes, which exhibit values of the fundamental bandgap between one and two electron-volts. For atomic single vacancies, the incorporation of spin-polarization helps to identify the induction of localized mid-gap states in the blue phosphorene nanotubes. The difference of energy between the highest near-valence and lower near-conduction localized states is, approximately, of 0.5 eV. Also the increase of the single vacancies concentration leads to the formation of additional bands that change the energy gap of the system.

Tópico:

2D Materials and Applications

Citaciones:

Citations: 36
36

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Información de la Fuente:

SCImago Journal & Country Rank
FuenteMaterials Research Express
Cuartil año de publicaciónNo disponible
Volumen7
Issue1
Páginas015042 - 015042
pISSNNo disponible
ISSNNo disponible

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