Point defects in MoS 2 : Comparison between first-principles simulations and electron spin resonance experiments

© 2017 Elsevier B.V. Several native point defects in MoS 2 are theoretically studied, using first-principles simulations. The isotropic g-values of these defects are computed, and compared to recently reported experimental results, obtained from electron spin resonance experiments performed on MoS 2 layers synthesized by the sulfurization of Mo films. We tentatively assign the observed electron spin resonance signal with isotropic g-value of 2.002 to a sulfur antisite defect. This defect presents energy levels in the MoS 2 band-gap, and could hamper the proper functioning of MoS 2 -based field effect transistors. We next study the interaction of H 2 molecules with the sulfur antisite defect, using first-principles molecular dynamics simulations and the nudged elastic band method. Our results predict that this defect can be passivated by hydrogen, with a computed activation energy of about 1.5 eV. ispartof: Applied Surface Science vol:416 pages:853-857 status: published