A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

Figure 5

The work functions and their changes caused by the heteroatom-doped borophene and gas small molecules adsorption. (a) The C-, N-, and O-doped borophene. (b), (c) and (d) The gas—C-doped borophene configurations, gas—N-doped borophene configurations, and O-doped borophene configurations, respectively. The red, blue, and magenta columns denote the variation of gas adsorption, respectively. The red, blue, and magenta dashed lines denote the work function of C-doped, N-doped, and O-doped borophene, respectively.

(a)

(b)

(c)

(d)