Publication Date:
2014-08-16
Description:
Joint first-principles and continuum calculations were conducted on a system of a MoS 2 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 | e | − 1 under negative charging is about 27 times as high as that of 0.003 | e | − 1 under positive charging. The changes in Fermi level and band structure induced by excess charges are also investigated by the joint calculations.
Print ISSN:
0003-6951
Electronic ISSN:
1077-3118
Topics:
Physics
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