Electronic Structure and Stability of Two-Dimensional Molybdenene

ACS Applied Electronic Materials, vol. 6, pp. 7179–7186

Abstract

Two-dimensional (2D) molybdenene was very recently discovered as a novel 2D material, which is made up of a single layer of molybdenum atoms. Using quantum mechanical calculations, we unraveled the structural and electronic properties of 2D molybdenene. Out of the possible atomic arrangements, we find a stable and a metastable atomic configuration based on the phonon dispersion analysis. The stable molybdenene is a hexagonal phase with P 4/ mmm symmetry, while the metastable one is a cubic phase with P 6/ mmm symmetry. The electronic structure of molybdenene strongly points to metallic behavior, while two distinct bands cross its Fermi surface at its high-symmetry reciprocal projections, providing further insights into the rich and tunable electron dynamics and magnetic properties of 2D molybdenene. These essential characteristics of 2D molybdenene strongly support that this novel planar structure can complement the family of 2D materials, thus enhancing their variability and potential toward nanoelectronics applications and beyond. In view of these, we anticipate that the stable hexagonal molybdenene will be of higher importance, while the metastable material will be utilized as embedded in heterostructures, as has already proven possible in the case of other 2D metastable materials.

Authors 3

1. Sabrina Smid corresponding Aachen Computational Biotechnology

   RWTH Aachen University

   Affiliation as printed

   Computational Biotechnology, RWTH Aachen University, Worringerweg 3, 52074 Aachen, Germany

2. Longlong Li corresponding Aachen Computational Biotechnology

   RWTH Aachen University

   Affiliation as printed

   Computational Biotechnology, RWTH Aachen University, Worringerweg 3, 52074 Aachen, Germany

3. Maria Fyta corresponding Aachen Computational Biotechnology

   RWTH Aachen University

   Affiliation as printed

   Computational Biotechnology, RWTH Aachen University, Worringerweg 3, 52074 Aachen, Germany