Tunable Magnetism and Extraordinary Sunlight Absorbance in Indium Triphosphide Monolayer

Abstract

Atomically thin two-dimensional (2D) materials have received considerable research interest due to their extraordinary properties and promising applications. Here we predict the monolayered indium triphosphide (InP 3 ) as a new semiconducting 2D material with a range of favorable functional properties by means of ab initio calculations. The 2D InP 3 crystal shows high stability and promise of experimental synthesis. It possesses an indirect band gap of 1.14 eV and a high electron mobility of 1919 cm 2 V –1 s –1, which can be strongly manipulated with applied strain. Remarkably, the InP 3 monolayer suggests tunable magnetism and half-metallicity under hole doping or defect engineering, which is attributed to the novel Mexican-hat-like bands and van Hove singularities in its electronic structure. A semiconductor–metal transition is also revealed by doping 2D InP 3 with electrons. Furthermore, monolayered InP 3 exhibits extraordinary optical absorption with significant excitonic effects in the entire range of the visible light spectrum. All these desired properties render 2D InP 3 a promising candidate for future applications in a wide variety of technologies, in particular for electronic, spintronic, and photovoltaic devices.