Structural, electronic and conductive properties of single wall MgGeN2 nanotube: A first principles investigation.

• Computationally investigated the nanotubes of a new graphene-like phase of MgGeN2. • The band gap and conductivity show strong dependence on the orientation and tube diameter. • The electronic structure hints potential application for energy harvest, optoelectronics and photocatalysis. MgGeN 2 is a type II-IV-V 2 semiconductor with a wide band gap which have previously been studied in bulk, monolayer, and multilayer form. We have investigated single wall MgGeN 2 nanotubes in different orientations and diameters by ab initio calculations. It was found that the band gap is strongly dependent on the type and diameter of the tubes, ranging from 2.1 to 2.6 eV. Moreover, the migration of electrons is favored instead of holes. The obtained results also suggest that the radius- and orientation-dependent single wall MgGeN 2 nano tubes are promising for optoelectronics and photocatalysis. [ABSTRACT FROM AUTHOR]