Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be possible. Ta2Se3 monolayer is demonstrated to support two Dirac points close to the Fermi level, achieving the exotic 2D double Dirac semimetal. And like 2D single Dirac and 2D node-line semimetals, spin–orbit coupling could introduce an insulating state in this new class of 2D Dirac semimetals. Moreover, the Dirac feature in this system is layer-dependent and a metal-to-insulator transition is identified in Ta2Se3 when reducing the layer-thickness from bilayer to monolayer. These findings are of fundamental interests and of great importance for nanoscale device applications.
Bibliographical noteFunding Information:
Financial suppor t by the Deutsche Forschungsgemeinschaft (DFG, HE 3543/18-1), and FLAG-ERA (HE 3543/27-1) and computer time at ZIH Dresden is gratefully acknowledged.
© 2017 IOP Publishing Ltd.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering