English

Design Principles and Physical Properties of Two-Dimensional Heterostructured Borides

Materials Science 2022-02-16 v1

Abstract

Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thick heterostructures. Similar or dissimilar layered borides can be stacked on top of each other in a layer-by-layer fashion creating an interface that can be fundamentally different from the individual layers, opening a rich playground to explore novel physical properties and new materials. Functionalities such as multiple Dirac states, highly dispersive electronic bands, and decoupled acoustic-optical phonon are studied. The combination of appealing electronic properties and physical realization make of predicted layered borides promising materials to integrate a new generation of two-dimensional materials.

Keywords

Cite

@article{arxiv.2202.07624,
  title  = {Design Principles and Physical Properties of Two-Dimensional Heterostructured Borides},
  author = {Alejandro Lopez-Bezanilla},
  journal= {arXiv preprint arXiv:2202.07624},
  year   = {2022}
}

Comments

8 pages, 5 figures