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Unexpected band structure and half-metal in non-metal-doped arsenene sheet

We performed a first-principles study on two-dimensional (2D) arsenene doped with non-magnetic elements. It was found that dopants (groups III, V, and VII) with odd numbers of valence electrons maintained the semiconducting character of the pristine system, while those (groups IV and VI) with even numbers of valence electrons caused the metallic character to change. Remarkably, the C- and O-doped systems were spin-polarized and could be modulated into half-metals by the external electric field. Our findings reveal a potential method of engineering buckled arsenene for applications in nanoelectronics.