Realization of a transition between type-I and type-II Dirac semimetals in monolayers

Abstract: The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials have been proposed to realize the transition to date. Here, we propose that the transition can be realized in two-dimensional (2D) materials consisting of zigzag chains, by tuning external strains. The origination of the transition is that some orbital interactions in zigzag chains vary drastically with structural deformation, which changes dispersions of the corresponding bands. Two 2D nanosheets, monolayer PN and AsN, are searched out to confirm the mechanism by using first-principles calculations. They are intrinsic type-I or type-II Dirac materials, and transit to another type of Dirac materials by external strains. In addition, a possible routine is proposed to synthesize the new 2D structures.