Single‐Layer Boron Phosphide on Metallic Surfaces: Screening of Promising Substrates

The structural and electronic properties of single-layer hexagonal boron phosphide (hBP) on the (111) surface of face-centered cubic transition metals from the groups IX-XI are extensively investigated by means of ab-initio density functional theory calculations. The lattice parameter mismatch between the hBP and the substrates originates Moiré patterns, different for mismatch and misalignment. For each substrate, the minimal supercell common to hBP is considered, allowing for a small tensile or compressive strain of the overlayer within a certain tolerance. Several calculated structural and electronic properties, such as adhesion energy, separation, buckling, and charge transfer, suggest that Ag is the most promising substrate among the surveyed ones for the hBP growth.