# Vicinal metal surfaces as potential catalysts for phosphorene epitaxial growth

## TL;DR

This study computationally explores how stepped vicinal metal surfaces, like Cu(311), can favor the growth of black phosphorene (BLK-P) over blue phosphorene (BL-P), offering new avenues for phosphorene synthesis.

## Contribution

It demonstrates that stepped metal surfaces can preferentially stabilize BLK-P, providing a novel approach for epitaxial growth of phosphorene.

## Key findings

- Surface steps favor BLK-P over BL-P on Cu(311).
- Surface density of states and orbital hybridization explain the stabilization.
- Vicinal metal surfaces may enable phosphorene epitaxial growth.

## Abstract

Phosphorene, a single layer of black phosphorous (BLK-P), has a significant potential for flexible and tunable electronics, but attempts to grow it epitaxially have been unsuccessful to date. Meanwhile, hexagonal blue phoshorous (BL-P) has been achieved on closed-packed (111) metal surfaces in special growth conditions of high vapor pressure and high reactivity of phosphorous. The (111) surfaces favors BL-P over BLK-P due to its hexagonal symmetry. Here, we investigate computationally the alternative offered by stepped substrates. Using the Cu(311) surface as a model, we find that surface steps can favor energetically BLK-P over BL-P. This can be rationalized in terms of surface density of states and orbital hybridization, which lead to a stronger surface bonding of the lower BLK-P half-layer. This work suggests that vicinal metal surfaces of metals can offer a viable path towards phosphorene synthesis.