Engineering the Electronic Structure of Mxenes Using Density Functional Theory: Strain and Support Effect

Engineering the electronic structure of MXenes using Density Functional Theory: strain and support effect

MXenes (M = Transition Metal, X = C or N) are two-dimensional sheets, consist of M_(x) and X_(x-1).¹ They are one of the top emerging materials in recent years. Previous studies demonstrate that the electronic structure of MXenes can be well engineered by controlling the surface termination. In this, we used density function theory(DFT) to investigate how the electronic structure can be engineered by strain and support. In this poster, we will present several examples including 1) band structure engineering 2) catalytic activity tuning. Ultimately, we will have a general physical picture describing the tunability of MXenes by strain and support, providing a guideline for designing novel MXene-based catalysts.

(1) M. Naguib, V.D. Mochalin, M.W. Barsoum and Y. Gogotsi, Adv. Mater. 26, 992 (2014).