A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure.
Phys Chem Chem Phys
; 23(6): 3963-3973, 2021 Feb 19.
Article
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| ID: mdl-33544113
ABSTRACT
The structural, electronic and optical properties of a new van der Waals heterostructure, C2N/g-ZnO, composed of C2N and g-ZnO monolayers with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point, are extensively studied using first-principles density functional theory calculations. The results indicate that the special optoelectronic properties of the constructed heterostructure mainly originate from the interlayer coupling and electron transfer between the C2N and g-ZnO monolayers, and the photogenerated electrons and holes are located on the C2N and g-ZnO layers, respectively, which reduces the recombination probability of the electron-hole pairs. According to Bader charge analysis, there are 0.029 electrons transferred from g-ZnO to C2N to form a built-in electric field of â¼9.5 eV at the interface. Furthermore, the tunability of the electronic properties of the C2N/g-ZnO heterostructure under vertical strain and electric field is explored. Under different strains, the type-II band alignment properties of the heterostructure are retained and the vertical compressive strain has a greater influence on the bandgap modulation than the vertical stretching strain. The implemented electric field also does not change the type-II band alignment but changes the bandgap of the heterostructure from 1.30 to 0.58 eV when the electric field strength varies from -0.6 to 0.6 V Å-1. In addition, the absorption spectrum of the C2N/g-ZnO heterostructure under solar light is also studied. The absorption range of the heterostructure varies from the ultraviolet to near-infrared region with the absorption intensity in the order of 105 cm-1. All of these studies indicate that the C2N/g-ZnO heterostructure has excellent electronic and optical properties and promising applications in nanoelectronics and optoelectronics.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
China