Band structure, effective mass, and carrier mobility of few-layer h-AlN under layer and strain engineering

Wide bandgap two-dimensional semiconductors are of paramount importance for developing van der Waals heterostructure electronics. This work reports the use of layer and strain engineering to introduce the feasibility of two-dimensional hexagonal (h)-AlN to fill the scientific and application gap. We show that such one- to five-layer h-AlN has an indirect bandgap, tunable from 2.9 eV for a monolayer to similar to 3.5 eV for multilayer structures, along with isotropic effective masses and carrier mobilities between zigzag and armchair directions. With an increase in the layer number to bulk AlN, the bandgap will experience a transition from an indirect gap to direct gap. Surprisingly, high room-temperature mobilities of electrons and holes (of the order of 1000 cm(2) V-1 s(-1)) in a relaxed monolayer h-AlN system and widely adjustable effective masses and carrier mobilities in a different layer h-AlN are observed. In the presence of strain engineering, the bandgap decreases obviously with an increase in tensile strain; meanwhile, the isotropy and value of effective mass or carrier mobility in monolayer h-AlN can also be modulated effectively; the hole mobilities in the armchair direction, especially, will be enhanced dramatically. With a tunable bandgap, high carrier mobilities, and modifiable isotropy, our results indicate that few-layer h-AlN has potential applications in future mechano-electronic devices. (C) 2020 Author(s).