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

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.

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Cited by in corpus (6)

• KTlO: A metal shrouded 2D semiconductor with high carrier mobility and tunable magnetism
• $\mathrm{Tl}{\mathrm{P}}_5$: An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility
• Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$
• $\mathrm{BaA}{\mathrm{s}}_3$: A narrow gap 2D semiconductor with vacancy-induced semiconductor-metal transition
• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima