First-principles study on a new 2D carbon allotrope with an intrinsic wide bandgap: A comparison with <i>α</i>-graphyne

Nanocarbon materials with intrinsic electronic bandgaps are highly desirable for next-generation carbon-based nanoelectronics. Herein, a new two-dimensional (2D) carbon allotrope with structural similarities to α-graphyne has been proposed theoretically, which exhibits intrinsic semiconducting behavior with a wide direct bandgap significantly larger than that reported in other 2D carbon allotropes. Based on first-principles calculations, the structural and electronic properties of the new 2D carbon allotrope, as well as its lattice stability, have been systematically investigated by adopting a comparative study with α-graphyne. Moreover, the effects of vertical stacking and in-plane biaxial strain on the new 2D carbon allotrope have also been clarified in this work, providing robust approaches for the effective modulation of electronic properties in the new 2D carbon allotrope. Thus, the intrinsic wide bandgap, along with effective modulations, suggests great advantages and potentials of the new 2D carbon allotrope in carbon-based electronic devices and light-emitting applications.