Two-dimensional carbon allotrope with remarkable electron mobility and tunable band gap under uniaxial strain engineering

Abstract

Exploring two-dimensional (2D) materials with unique structures and excellent photoelectric properties has always been the foundation content of carbon-based material science and condensed matter physics research. In this work, on the basis of density functional theory, the structural, mechanical, electrical and optical properties of the pure sp2 hybrid 2D carbon allotropes Orth-C14 and Orth-C16 were comprehensively predicted, and the regulatory mechanism of the uniaxial strain on the stability, elastic mechanics and electronic properties were analysed. Orth-C16 and Orth-C14 are semiconductors and metals with extremely narrow bandgaps, respectively. Interestingly, their electronic properties could be tuned to indirect band gap semiconductors, metals or half-metallic states with Dirac cones by applying uniaxial strain. In addition, the extremely low effective mass (0.009 m0) and remarkable room temperature electron mobility (69,708 cm2V-1s-1) of approximately 70 times greater than that of black phosphorene (1100 ∼ 1140 cm2V-1s-1), as well as the strong absorption capacity of visible light, all of these advantages indicate that Orth-C16 has crucial development potential in the field of electronic information and optoelectronics.