Hydrogen-induced metallicity and strengthening of MoS2

• DOI: 10.1016/j.chemphys.2014.02.014
• Publication Date: 2014-03-01T11:33:07Z
• Authors: I.N. Yakovkin; N.V. Petrova
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract The performed DFT calculations for MoS2 layers with adsorbed and intercalated hydrogen indicate that the atomic hydrogen monolayer makes the surface metallic. The physisorbed H2 does not affect electronic properties of the MoS2 monolayer, which remains a direct gap semiconductor. Due to forming S–H–S bonds, hydrogen atoms, intercalated into the space between MoS2 layers, increase the interlayer interaction from 0.12 eV to 0.60 eV. The related increase of the stiffness of the Mo–H–Mo layered system is of a primary importance for the interpretation of images of the surface obtained with the Ultrasonic Force Microscopy (Kolosov and Yamanaka, 1993) [42].