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

• Published in: Journal of physical chemistry. C Vol. 127; no. 20; pp. 9939 - 9946
• Main Authors: Fu, Shiyang, Liu, Yaning, Li, Junyan, Wan, Linfeng, Gao, Nan, Li, Hongdong
• Format: Journal Article
• Language: English
• Published: American Chemical Society 25.05.2023
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.3c02199

Motivated by the successful synthesis of two-dimensional diamane [Nat. Nanotechnol. 2020, 15, 59-66], in this work, the electronic and optical properties of diamane with molecular adsorption are investigated by first-principles calculation. Based on the surface transfer doping mechanism, we report the degenerate p-type and n-type doping for hydrogenated diamane (H-diamane) and fluorinated diamane (F-diamane), respectively. Hole accumulation on H-diamane and degenerate levels in the density of states (DOS) are found when organic molecules (tetracyanoethylene, tetracyanoquinodimethane, and tetrafluorotetracyanoquinodimethane) and transition-metal oxides (MoO3, CrO3, WO3, V2O5, and ReO3) are chosen as acceptors on H-diamane. Conversely, F-diamane shows electron accumulation and degenerate levels in DOS when organic molecules (decamethylcobaltocene and cobaltocene2) are adsorbed. The carrier concentration values of H-diamane and F-diamane are 1.91 × 1013 to 3.96 × 1013 cm–2 and 1.96 × 1013 to 3.38 × 1013 cm–2, respectively. After adsorption, the optical absorption increases significantly in the visible-light region. Our findings would provide a feasible route to modulate the electronic and optical properties of diamane.