A systematic study of work function and electronic properties of MXenes from first principles
Khabib Yusupov, Jonas Björk, Johanna Rosén
Abstract
). Among these systems, the work function values were not previously reported for ∼60% of the systems, and most of the previously reported MXenes with semiconducting nature are here proven to be dynamically unstable. The results show that the work function generally decreases with a reduced electronegativity of the terminating species, which in turn is correlated to a reduced charge of both the metal and terminating species and an increased metal-termination distance. An exception to this trend is NH terminations, which display a significantly reduced work function due to an intrinsic dipole moment within the termination. Furthermore, the results suggest that halogen terminations improve the electrical conductivity of the materials.