Theoretical Investigations on the Physical Properties of Two-Dimensional MXenes
In order to understand the roles of the surface functional groups on the physical properties of MXenes, the research group leaded by Shiyu Du(Nimte,Cas) firstly comprehensively studied the structures, mechanical strengths and electronic energy bands of M2CT2 MXenes (M=Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; T=O, F, OH).