Properties of diamane anchored with different groups

Abstract

The two-dimensional counterpart of diamond, diamane, has attracted increasing interest due to its potentially distinctive properties. In this paper, diamanes anchored with different anion groups have been systematically studied with density functional theory (DFT) for the first time. Among them 12 conformers are confirmed to be stable and present direct semiconductor features with bandgaps ranging from 2.527 eV to 4.153 eV, and the in-plane stiffness is larger than that of graphene. Moreover, the electron carrier mobility of chair2-F is exceptionally high at 16546.713 cm2V−1s−1along they-direction, which is remarkably larger than that of diamond; and N-, B-doped boat2-H can be doped to have n-, p-type conductivity with a moderate activation energy of 0.34 and 0.37 eV, respectively. This work suggests that functionalized diamanes are promising for electronic devices and engineering materials.