Exploring the structural and electronic properties of self-assembled bismuth nanolines on InAs (001) surface through first-principles calculations

The structural and electronic properties of Bi nanolines on the InAs (001) surface are investigated via density functional theory. Thereby, three models, Miki (M) (Miki et al. Phys. Rev. B 59 (1999)14,868), Naitoh (N) (M. Naitoh et al. Surf. Sci 377 (1997) 899), and Two Ad-Dimer (TAD) (J.H.G. Owen et al. Phys. Rev. Lett 22 (2002) 226,104) are implemented to simulate the formation of Bi nanolines and study their physical properties. The structural analysis reveals some differences in atomic arrangements, bond lengths, and surface organization among the different models. The comparison of our results with Bi nanolines on Si(001) highlights the substrate role in Bi nanostructure formation. The surface stability examination demonstrates that the M model is energetically the most favorable one. On the other hand, the electronic properties analysis reveals that M, TAD models exhibit semiconductor behavior, whereas, the N model show a metallic character. Moreover, the calculations of the partial electronic charge density of surface states provide valuable information about the electronic structure of Bi nanolines on InAs (001). Finally, this study constitutes a theoretical support that can open the way to experimentally produce Bi nanostructures on the InAs(001) surface as a beneficial solution for several applications.