Enhanced photocatalytic activity of nonmetal doped monolayer MoSe2 by hydrogen passivation: First-principles study
Abstract
Using first-principle calculations, we have systematically investigated the enhancement of photocatalytic activity in nonmetal (NM) (B, C, Si, N, P and As) doped monolayer MoSe2 after hydrogen (H) passivation. We have found that incorporation of the NM atoms into MoSe2 will be easier in the presence of H. Moreover, H-passivation can enhance the photocatalytic activity of doped MoSe2 by suppressing the recombination of photogenerated electron/hole pairs and increasing the reduction ability of photogenerated electrons, especially in C-2H doped MoSe2. This work provides a useful guidance of H passivation, since H is abundant in the processing or application environment and its interaction with NM acceptors is inevitable.
- Publication:
-
Applied Surface Science
- Pub Date:
- October 2018
- DOI:
- 10.1016/j.apsusc.2018.06.118
- Bibcode:
- 2018ApSS..456..133Z
- Keywords:
-
- Hydrogen;
- Nonmetal acceptors;
- Carrier mobility;
- Effective mass;
- Redox potential