Theoretical Prediction of Two-Dimensional SnP3 as a Promising Anode Material for Na-Ion Batteries

Abstract

Tin (Sn) as a cheaper and more environment-friendly alternative to lead (Pb) has been widely used in the field of green energy. Especially, Sn-based nanomaterials have attracted tremendous attention in Na-ion batteries. Interestingly, the layered bulk structure of SnP3 has been experimentally synthesized, and it is metallic and stable at room temperature. On the basis of first-principles calculations, we demonstrate that the production of monolayer SnP3 by exfoliation of bulk crystal could be feasible due to the moderate cleavage energy (∼1.10 J/m2). Because of the weak π–π interaction and Jahn–Teller effect, the single-layer SnP3 has a high buckling height with an indirect band gap (0.68 eV) responding to ultraviolet–visible–near-infrared wavelength lights. The hole mobility is up to 103 cm2 V–1 s–1, which is comparable to that of black phosphorene. More importantly, monolayer SnP3 experiences indirect–direct band gap and semiconductor–metal transitions under biaxial strain. Furthermore, we explore SnP3 ...