Arsenene and antimonene doped by group-VA atoms: First-principles studies of the geometric structures, electronic properties and STM images

• Published in: Physica. B, Condensed matter Vol. 553; pp. 195 - 201
• Main Authors: Hu, Yonghong, Shu, Ting, Mao, Caixia, Xue, Li, Yan, Zhong, Wu, Yunyi
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.01.2019; Elsevier BV
• Subjects: Atoms & subatomic particles; Charge density; Chemical properties; Crystal lattices; Deformation; Deformation mechanisms; Doping; Electron density; Electronic properties; Electrons; First principles; First-principles calculations; Geometry; Inorganic chemistry; Lattice theory; Organic chemistry; Stability; STM profile; Two dimensional materials; First-principles calculations; Electronic properties; Stability; STM profile
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2018.08.022

Doping is of great importance for tuning the physical and chemical properties of new two-dimensional materials. In this work, the effects of group-VA atoms doping on the geometric structure and electronic properties of arsenene and antimonene are studied by first-principles calculations. Firstly, it's found that the substitutional doping of group-VA atom can cause obvious local lattice deformation in arsenene and antimonene crystals. Secondly, the doping of group-VA atoms leads to the decreases of band gaps in arsenene and antimonene in various doping cases. Then these results are analyzed and explained according to the variations of the electron density of states and charge density. Finally, we give the scanning tunnel microscope (STM) images of arsenene and antimonene doped by the group-VA atoms, which can provide a useful reference for the experimental researchers. Our studies yield valuable information for the applications of arsenene and antimonene in the future. •The group-VA atom doping can cause obvious local lattice deformation in arsenene and antimonene crystals.•The dopings of group-VA atom in arsenene and antimonene lead to decrease of band gap.•The STM images of arsenene and antimonene doped by the group-VA atom are provided.