Reconstructive metal-semiconductor phase transition between nonlayered and layered tungsten dinitride

Reconstructive phase transitions are characterized by significant changes in the crystal structure of a material, typically accompanied by dramatic changes in its physical properties. In this Letter, via first-principles calculations, we report a reconstructive phase transition between nonlayered and layered tungsten dinitride (WN₂) with kinetic energy barriers of 0.19 and 0.61 eV per formula unit depending on the transition direction. The nonlayered-to-layered transition can be triggered when an in-plane biaxial strain reaches 9.3%, while the layered-to-nonlayered transition happens at 53.5% of an out-of-plane uniaxial strain. The nonlayered and layered WN₂ phases exhibit distinct structural, bonding, and electronic characteristics. Another intrinsic advantage of the reconstructive transition between layered and nonlayered phases is that it can be easily extended to two-dimensional (2D) nanoscale regions. Our results predict a rich phase diagram for 2D WN₂ under strains, appealing for advanced nanoelectronics applications such as phase-change electronics or pressure sensors.