The investigation of mechanical and dynamic properties of two dimensional mxene crystals by first principles

MXenes are the new members of two dimensional materials family given with a formula of Mn+1Xn. Due to the nature of liquid exfoliation process, synthesized MXene compounds possess functional groups of F and O, providing new and enhanced functionalities to these compounds, Mn+1Xn (Tm). In this thesis, we report on a systematic study aiming at identification of stable MXene phases using dynamical and mechanical stability investigation based on first principle calculations, which is of utmost importance considering the recent increase in experimental studies of these materials. We consider the different pristine MXene structures (n=1, m=2) with Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W their fully surface terminated forms with F and O with the motivation to determine the best candidates for experimental realization. We also predict the electronic properties of selected functionalized MXene structures. In conclusion, we identify that all the pristine structures are dynamically stable and good candidates for experimental realization. Functionalization on the other hand, provides large versatility on the dynamical and mechanical stability of the MXenes. Our analysis clearly shows the possible realization of both metallic and semiconductor stable MXenes structures.