We present a comprehensive study of the structural and electronic properties of a graphene/ phosphorene (G/P) heterostructure in the framework of density functional theory, including van der Waals interaction in the exchange-correlation functional. While the G(4 x 1)/P(3 x 1) superlattice usually used in the literature is subject to a strain as high as about 7%, the in-plane strain could be drastically reduced to under 1% in the G(4 x 13)/P(3 x 12) heterostructure investigated here. Adapting the lattice constants of the rectangular lattices, the equilibrium configuration in the xy plane of phosphorene relative to the graphene layer is optimized. This results in an equilibrium interlayer distance of 3.5 angstrom and a binding energy per carbon atom of 37 meV, confirming the presence of weak van der Waals interaction between the graphene and the phosphorene layers. The electronic properties of the heterostructure are evaluated under different values of interlayer distance, strain and applied vertical electric field. We demonstrate that G/P heterostructures form an n-type Schottky contact, which can be transformed into p-type under external perturbations. These findings, together with the possibility to control the gaps and barrier heights, suggest that G/P heterostructures are promising for novel applications in electronics and may open a new avenue for the realization of innovative optoelectronic devices.

Muroni, A., Brozzesi, S., Bechstedt, F., Gori, P., Pulci, O. (2023). Tuning Gaps and Schottky Contacts of Graphene/Phosphorene Heterostructures by Vertical Electric Field and Strain. NANOMATERIALS, 13(16) [10.3390/nano13162358].

Tuning Gaps and Schottky Contacts of Graphene/Phosphorene Heterostructures by Vertical Electric Field and Strain

Alessia Muroni;Simone Brozzesi;Olivia Pulci
2023-01-01

Abstract

We present a comprehensive study of the structural and electronic properties of a graphene/ phosphorene (G/P) heterostructure in the framework of density functional theory, including van der Waals interaction in the exchange-correlation functional. While the G(4 x 1)/P(3 x 1) superlattice usually used in the literature is subject to a strain as high as about 7%, the in-plane strain could be drastically reduced to under 1% in the G(4 x 13)/P(3 x 12) heterostructure investigated here. Adapting the lattice constants of the rectangular lattices, the equilibrium configuration in the xy plane of phosphorene relative to the graphene layer is optimized. This results in an equilibrium interlayer distance of 3.5 angstrom and a binding energy per carbon atom of 37 meV, confirming the presence of weak van der Waals interaction between the graphene and the phosphorene layers. The electronic properties of the heterostructure are evaluated under different values of interlayer distance, strain and applied vertical electric field. We demonstrate that G/P heterostructures form an n-type Schottky contact, which can be transformed into p-type under external perturbations. These findings, together with the possibility to control the gaps and barrier heights, suggest that G/P heterostructures are promising for novel applications in electronics and may open a new avenue for the realization of innovative optoelectronic devices.
2023
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03
English
Con Impact Factor ISI
2D materials
Schottky contact
band structure
electric field
gap
graphene
phosphorene
strain
vdW heterostructure
Muroni, A., Brozzesi, S., Bechstedt, F., Gori, P., Pulci, O. (2023). Tuning Gaps and Schottky Contacts of Graphene/Phosphorene Heterostructures by Vertical Electric Field and Strain. NANOMATERIALS, 13(16) [10.3390/nano13162358].
Muroni, A; Brozzesi, S; Bechstedt, F; Gori, P; Pulci, O
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/346146
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