A New Phosphorus Allotrope with Direct Band Gap and High Mobility
arXiv:1705.05073 · doi:10.1021/acs.jpclett.7b02153
Abstract
Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus (λ-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.
References in corpus (7)
- Electric Field Effect in Atomically Thin Carbon Films
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- The Renaissance of Black Phosphorus
- Semiconducting layered blue phosphorus: A computational study
- Black Phosphorus Radio-Frequency Transistors
- Ab initio study of electron-phonon interaction in phosphorene
- High stability of faceted nanotubes and fullerenes of multi-phase layered phosphorus: A computational study