(617cu) Engineering the Electronic Structure of Mxenes Using Density Functional Theory: Strain and Support Effect

Zhang, L., Stanford U. & SLAC National Accelerator Laboratory
Fredrickson, K., SLAC National Accelerator Laboratory

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.

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