1. Susceptible Detection of Organic Molecules Based on C 3 B/Graphene and C 3 N/Graphene van der Waals Heterojunction Gas Sensors.
- Author
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Luo C, Yang N, Dong X, Qin D, Zhou G, and Chen T
- Subjects
- Adsorption, Density Functional Theory, Gases chemistry, Gases analysis, Organic Chemicals chemistry, Nitriles chemistry, Graphite chemistry
- Abstract
Constructing van der Waals (vdW) heterostructures is a prospective approach that is essential for developing a new generation of functional two-dimensional (2D) materials and designing new conceptual nanodevices. Using density-functional theory combined with a nonequilibrium Green's function approach allows for the theoretical and systematic exploration of the electronic structure, transport properties, and sensitivity of organic small molecules adsorbed on 2D C
3 B/graphene (Gra) and C3 N/Gra vdW heterojunctions. Calculations show the metallic properties of C3 B/Gra and C3 N/Gra after the formation of heterojunctions. Interestingly, the heterojunctions C3 B/Gra (C3 N/Gra) for the adsorption of small organic molecules (C2 H2 , C2 H4 , CH3 OH, CH4 , and HCHO) at the C3 B (C3 N) side are sensitive to the chemisorption of C2 H2 and C2 H4 . Similarly, the Gra/C3 B is chemisorbed for both C2 H2 and C2 H4 when adsorbed on Gra side, while it is only chemisorbed for C2 H2 in Gra/C3 N. Interestingly, all heterojunctions on different sides are physisorbed for CH3 OH, CH4 , and HCHO. Furthermore, the calculated I-V curves demonstrate that the devices based on the adsorption of C2 H2 and C2 H4 at each side of the heterojunction have remarkable anisotropy, in with the current being considerably greater in the zigzag direction than in the armchair direction. More specifically, with C2 H2 adsorbed on the Gra side, the sensitivity along the armchair direction is up to 85.0% for Gra/C3 B and close to 100% for Gra/C3 N. This study reveals that C3 B/Gra (C3 N/Gra) heterojunctions with high selectivity, high anisotropy, and excellent sensitivity are highly prospective 2D materials for applications, which further contributes new insights into the development of future electronic nanodevices.- Published
- 2024
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