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