Issue 22, 2014

Band structure engineering of monolayer MoS2 by surface ligand functionalization for enhanced photoelectrochemical hydrogen production activity

Abstract

To achieve photoelectrochemical (PEC) activity of MoS2 for hydrogen production through water splitting, the band edges of MoS2 should match with the hydrogen and oxygen production levels. Our first-principles calculations show that the band edges of monolayer MoS2 can be effectively tuned by surface ligand functionalization, resulting from the intrinsic dipole of the ligand itself and the induced dipole at the ligand/MoS2 interface. We further explore the influence of ligand coverage, ligand functionalization and the substrate on the band structure of MoS2. The hybrid C6H5CH2NH2/MoS2/graphene structures may be compelling candidates as they satisfy the stringent requirements of PEC water splitting.

Graphical abstract: Band structure engineering of monolayer MoS2 by surface ligand functionalization for enhanced photoelectrochemical hydrogen production activity

Supplementary files

Article information

Article type
Paper
Submitted
23 May 2014
Accepted
06 Sep 2014
First published
10 Sep 2014

Nanoscale, 2014,6, 13565-13571

Author version available

Band structure engineering of monolayer MoS2 by surface ligand functionalization for enhanced photoelectrochemical hydrogen production activity

J. Pan, Z. Wang, Q. Chen, J. Hu and J. Wang, Nanoscale, 2014, 6, 13565 DOI: 10.1039/C4NR02829E

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