# A New Phosphorus Allotrope with Direct Band Gap and High Mobility

## TL;DR

This paper introduces a newly predicted phosphorus allotrope, green phosphorus, with a direct band gap and high mobility, potentially useful for optoelectronic applications, and discusses its stability and synthesis conditions.

## Contribution

It reports a novel phosphorus phase, green phosphorus, with unique electronic properties and stability, identified through ab initio calculations.

## Key findings

- Green phosphorus has a direct band gap of 0.7 to 2.4 eV.
- Green phosphorene is more stable than blue phosphorene.
- Phase transition from black to green phosphorene occurs above 87 K.

## Abstract

Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in optical and transport properties. Free energy calculations show that a single-layer form, termed green phosphorene, is energetically more stable than blue phosphorene and a phase transition from black to green phosphorene can occur at temperatures above 87 K. Due to its buckled structure, green phosphorene can be synthesized on corrugated metal surfaces rather than clean surfaces.