Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material

TL;DR

This paper introduces a stable, exfoliable single-layer Hittorf's phosphorus with a wide band gap and high anisotropic hole mobility, promising for high-frequency electronics and blue-range optoelectronics.

Contribution

It demonstrates the stability, exfoliation feasibility, and promising electronic properties of single-layer Hittorf's phosphorus using first-principles calculations.

Findings

Stable energetic profile comparable to other phosphorus monolayers

Direct band gap of approximately 2.5 eV

High and anisotropic hole mobility between 3000-7000 cm²V⁻¹s⁻¹

Abstract

We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately $0.04~\text{eV/atom}$ to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of $0.3-0.4~\text{J/m}^2$ per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf's phosphorus to be a wide band gap semiconductor with a direct band gap of approximately $2.5$~eV and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between $3000-7000$~cm$^2$V$^{-1}$s$^{-1}$. These combined properties make single-layered Hittorf's phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating in the low wavelength blue color range.