Design Principles and Physical Properties of Two-Dimensional Heterostructured Borides

TL;DR

This paper presents design principles and analyzes the physical properties of two-dimensional heterostructured borides, highlighting their stability and potential for novel electronic functionalities.

Contribution

It introduces a systematic approach for designing stable layered borides with unique electronic properties using first-principles calculations.

Findings

Predicted stable heterostructures hosting Dirac states

Demonstrated physical stability via phonon spectra analysis

Identified potential for novel electronic and phononic properties

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.