Degenerate p-Type and n-Type Doping of Diamane by Molecular Adsorption

Motivated by the successful synthesis of two-dimensionaldiamane[Nat. Nanotechnol. 2020, 15, 59-66], in this work, the electronicand optical properties of diamane with molecular adsorption are investigatedby first-principles calculation. Based on the surface transfer dopingmechanism, we report the degenerate p-type and n-type doping for hydrogenateddiamane (H-diamane) and fluorinated diamane (F-diamane), respectively.Hole accumulation on H-diamane and degenerate levels in the densityof states (DOS) are found when organic molecules (tetracyanoethylene,tetracyanoquinodimethane, and tetrafluorotetracyanoquinodimethane)and transition-metal oxides (MoO3, CrO3, WO3, V2O5, and ReO3) are chosenas acceptors on H-diamane. Conversely, F-diamane shows electron accumulationand degenerate levels in DOS when organic molecules (decamethylcobaltoceneand cobaltocene(2)) are adsorbed. The carrier concentrationvalues of H-diamane and F-diamane are 1.91 x 10(13) to3.96 x 10(13) cm(-2) and 1.96 x10(13) to 3.38 x 10(13) cm(-2), respectively. After adsorption, the optical absorption increasessignificantly in the visible-light region. Our findings would providea feasible route to modulate the electronic and optical propertiesof diamane.