The effect of lithium adsorption on the formation of 1T-MoS2 phase based on first-principles calculation

The effect of lithium adsorption on the phase transition from 1H-MoS2 to 1T-MoS2 is studied by first-principles computations. The results indicate the possibilities of the phase transition for the lithium adsorption. Based on the results of charge density difference and charge-transfer of molybdenum disulfide with lithium adsorption, we elucidated that the mechanism of the changes of electronic property accompanying the phase transition is attributed to the electron transfer of different atoms. According to the result of transition state, it can be found that the phase-transition barrier is related to the coverage of lithium atoms on MoS2 surface. It may be helpful to obtaining experimentally the stable 1T-MoS2 structure.