Tuning the Electronic and Mechanical Properties of Kagome Graphene via Hydrogenation

Abstract

Surface passivation is proved to be an effective way to adjust material properties or to explore new two-dimensional (2D) materials. Herein, we proposed three hydrocarbons with high stability for the first time via hydrogenation on the Kagome graphene, namely, C6H4, C6H6-I, and C6H6-II. Unlike the Kagome graphene, which is metallic, all these 2D monolayers are wide-bandgap semiconductors (4.06–4.81 eV). Among them, C6H4 is an indirect bandgap semiconductor, but both C6H6-I and C6H6-II possess the direct bandgap feature. Considerable carrier mobilities (102 to 103 cm2 V–1 s–1) have been further confirmed in the three hydrocarbons on the basis of modified deformation potential theory. Specifically, for C6H4, the hole mobilities are as high as 104 to 105 cm2 V–1 s–1, comparable to those of graphene and black phosphorus. The intrinsic vertical electric field induced by the asymmetric crystal structures in C6H4 and C6H6-I will be beneficial to the spatial separation of electrons and holes in semiconductors, promising in the field of optoelectronics. In addition, hydrogenation has a great influence on the mechanical properties of Kagome graphene, no matter whether it is Young’s modulus, Poisson’s ratio, or ideal tensile strength. Particularly, in-plane axial negative Poisson’s ratios (−0.011/–0.018 along the a-/b-direction) were found in C6H6-I, mainly originated from the interaction of carbon pentagons and octagons. These interesting findings in our work may pave the way for the application of hydrogenated Kagome graphene in the future.