Arsenene nanotubes adsorbed with various non-metallic atoms: Chemical bonding, odd-even effect, and electronic transport

Abstract

The recently experimental fabricated arsenene has attracted extensive research interest due to its excellent physical and chemical properties. To further explore new physics and extend its realistic applications, we here theoretically study the chemical bonding and electronic properties for its 1D derivatives, zigzag arsenene nanotubes, adsorbed with various non-metal atoms in main groups. The calculated adsorption energy and molecular dynamics simulation suggest that these hybrid tubes are very stable with different adsorption sites. Importantly, our investigations reveal many novel interesting physical regularities. For example, for the atom adsorption from the same main-group, the higher the atomic number is, the lower (shorter/less) the corresponding adsorption energy (minimum bond length/charge transfer) is, and the amount of charge transfer closely related to the electronegativity of the adsorbent atoms relative to As atom. More interestingly, we find that the electronic phase (a metal or semiconductor) of the hybrid tubes changes alternately with the elemental group order, that is, the electron phase holds a significant odd-even effect with non-metal atomic outer-shell electron number, closely related to the unpaired electronic state. The mechano-electronic coupling effect can tune the indirect band gap to a smaller direct band gap under higher tensile strain for these hybrid tubes, more beneficially for light absorption and developing photoelectric devices, and the different non-metal atom adsorptions can regulate the carrier mobility and the carrier polarity to two and one orders of magnitude difference, respectively.