A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility

TL;DR

This paper predicts that monolayer CaP3 is a promising 2D material with a direct bandgap, ultrahigh carrier mobility, tunable electronic properties, and broad optical absorption, suitable for nanoelectronics and optoelectronics.

Contribution

It introduces monolayer CaP3 as a new 2D material with exceptional electronic, optical, and mobility properties, including higher bilayer mobility and tunable bandgap.

Findings

Monolayer CaP3 has a 1.15 eV direct bandgap and high electron mobility of 19930 cm2 V-1 s-1.

Bilayer CaP3 exhibits even higher mobility of 22380 cm2 V-1 s-1.

Bandgap can be tuned from 1.15 to 0.37 eV by stacking layers.

Abstract

Two-dimensional (2D) semiconductors with direct and modest bandgap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional material that possesses not only a direct bandgap of 1.15 eV (based on HSE06 computation), and also a very high electron mobility up to 19930 cm2 V-1 s-1, comparable to that of monolayer phosphorene. More remarkably, contrary to the bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP3 bilayer possesses even higher electron mobility (22380 cm2 V-1 s-1) than its monolayer counterpart. The bandgap of 2D CaP3 can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP3 layers. Besides novel electronic properties, 2D CaP3 also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP3 an exciting functional material for future nanoelectronic and optoelectronic applications.