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- W2964206880 abstract "Abstract To design and improve the electronic structure of 2D materials, many methods can be used. Among them, surface adsorption is an effective way. Here, the adsorption characteristics of 20 different atoms, including period-2 (B, C, N, O, F), period-3 (Al, Si, P, S, Cl), and 3d transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed Dumbbell C4N (DB C4N) are explored by first-principles calculations. In addition, the adsorption energy, the density of states (DOS), the energy band, the charge transfer, and total magnetic moments of each adatom-C4N system are also investigated. The result shows that DB C4N exhibits good adsorption capability to foreign atoms, and its adsorption energy is stronger than that of g-C2N, C3N, and SiC. Moreover, adsorption of N-, O-, F-, and Cl-atom can induce the p-type doping feature in the C4N monolayer. Except for C, N, O, S and Zn atom, all the other adatoms studied in this paper can induce magnetism in the C4N monolayer. Therefore the electronic structure and magnetic properties of the C4N monolayer can be efficiently modified by adsorbing corresponding atom, thus expanding the applications of the C4N monolayer in the field of catalyst, solar cells, sensors, and electronic devices." @default.
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- W2964206880 date "2020-01-01" @default.
- W2964206880 modified "2023-10-18" @default.
- W2964206880 title "Functionalization of two-dimensional C4N by atoms adsorption: A first-principles investigation" @default.
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- W2964206880 doi "https://doi.org/10.1016/j.physe.2019.113649" @default.
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