Physical properties of 2D MXenes: from a theoretical perspective

Abstract

Abstract The family of 2D materials has expanded quite rapidly, especially with the addition of transition metal carbides and nitrides called MXenes, in the last decade. Since their discovery in 2011, about 30 different MXenes have been synthesized, and the structure and properties of several dozens have been predicted by first-principles approaches. Given the outstanding advances in the MXene field, it is thus appropriate to review the most relevant properties of these MXenes and point out their potential applications. In this article, the structural, transport, magnetic, vibrational, mechanical, and electrochemical properties of MXenes are overviewed. The goal is to illustrate how the chemical versatility in the intrinsic composition and surface terminations combined with the potential addition of a fourth element enable to tune MXenes properties to meet the targeted applications.