We investigate the interface between carbon nitride (C3N4) and phosphorene nanosheets (P-ene) by means of Density Functional Theory (DFT) calculations. C3N4/P-ene composites have been recently obtained experimentally showing excellent photoactivity. Our results indicate that the formation of the interface is a favorable process driven by Van der Waals forces. The thickness of P-ene nanosheets determines the band edges offsets and the charge carriers’ separation. The system is predicted to pass from a nearly type-II to a type-I junction when the thickness of P-ene increases, and the conduction band offset is particularly sensitive. Last, we apply the Transfer Matrix Method to estimate the efficiency for charge carriers’ migration as a function of the P-ene thickness.

Di Liberto, G., Tosoni, S. (2023). Band Edges Engineering of 2D/2D Heterostructures: The C3N4/Phosphorene Interface. CHEMPHYSCHEM, 24(5 (March 1, 2023)) [10.1002/cphc.202200791].

Band Edges Engineering of 2D/2D Heterostructures: The C3N4/Phosphorene Interface

Di Liberto G.
;
Tosoni S.
2023

Abstract

We investigate the interface between carbon nitride (C3N4) and phosphorene nanosheets (P-ene) by means of Density Functional Theory (DFT) calculations. C3N4/P-ene composites have been recently obtained experimentally showing excellent photoactivity. Our results indicate that the formation of the interface is a favorable process driven by Van der Waals forces. The thickness of P-ene nanosheets determines the band edges offsets and the charge carriers’ separation. The system is predicted to pass from a nearly type-II to a type-I junction when the thickness of P-ene increases, and the conduction band offset is particularly sensitive. Last, we apply the Transfer Matrix Method to estimate the efficiency for charge carriers’ migration as a function of the P-ene thickness.
Articolo in rivista - Articolo scientifico
C3N4; density functional calculations; heterojunctions; phosphorene; photocatalysis;
English
18-nov-2022
2023
24
5 (March 1, 2023)
e202200791
none
Di Liberto, G., Tosoni, S. (2023). Band Edges Engineering of 2D/2D Heterostructures: The C3N4/Phosphorene Interface. CHEMPHYSCHEM, 24(5 (March 1, 2023)) [10.1002/cphc.202200791].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/402451
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