Electronic Properties and Applications of MXenes from Ab Initio Calculations Perspective

Abstract

Chemical exfoliation of layered MAX phase compounds into novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has opened new opportunities in materials science and technology. In recent extensive theoretical studies, it has been demonstrated that MXenes containing transition metals with open d orbital shells exhibit a multitude of interesting properties because of different oxidation and spin states and a relatively large spin-orbit coupling of the transition metals. Hence, they provide an excellent platform for exploring and exploiting the internal degrees of freedom of electrons – charge, orbital, and spin – and their interplay for fundamental research and device applications. In this book chapter, we provide an insight into possibilities regarding the exfoliation of MAX phases into 2D MXenes. We then highlight the computational attempts that have been made to understand the physics and chemistry of the MXene family and to exploit their novel and unique properties for electronic and energy harvesting applications.