Joint first-principles/continuum calculations of electromechanical properties of MoS2 monolayer

Joint first-principles and continuum calculations were conducted on a system of a MoS2 monolayer inside water electrolyte, showing that the monolayer thickness and inplane dimension decreases and increases, respectively, and almost linearly with negative or positive excess charges. The calculated charge volume expansion coefficient of 0.081 vertical bar e vertical bar(-1) under negative charging is about 27 times as high as that of 0.003 vertical bar e vertical bar(-1) under positive charging. The changes in Fermi level and band structure induced by excess charges are also investigated by the joint calculations. (C) 2014 AIP Publishing LLC.