First-principles investigation on structural and optoelectronic properties of buckled SnO monolayer for effective solar energy scavenging

Abstract

Two-dimensional (2D) materials have gathered considerable attention for next-generation optoelectronic devices owing to their intriguing optical and electronic properties. The semiconductor SnO has shown potential for flexible electronics, optoelectronics, gas sensing, and Li-ion battery applications due to its indirect bandgap, and high carrier mobility. In the present work, we investigate the physical properties of a buckled tin oxide (SnO) monolayer using density functional theory (DFT) calculations. The structural analysis reveals that buckled SnO monolayer is energetically stable and exhibits the hexagonal crystal structure. Phonon dispersion analysis depicts the dynamical stability of the buckled SnO monolayer and obtained the quadratic behavior of flexural acoustic modes (ZA) near the zone center. Further, the electronic property calculation shows that the buckled SnO is an indirect semiconductor with a bandgap of 1.71 eV and the transparent behavior of the material is disclosed by analyzing the optical parameters. Moreover, the computed solar power conversion efficiency of 16.76% for buckled SnO monolayer demonstrates the potential as a light absorber in the field of solar energy scavenging.