Theoretical prediction of structural, mechanical, and electronic properties of Janus GeSnX2 (X = S, Se, Te) single-layers

Abstract

The breaking of the vertical mirror symmetry in two-dimensional Janus structures has given rise to many outstanding features that do not exist in the original materials. In this work, we study the structural, mechanical, and electronic properties of Janus GeSnX₂ (X = S, Se, Te) single-layers using density functional theory. The stability of the investigated Janus structures has been tested through the analysis of their phonon dispersions and elastic parameters. It is found that, with low in-plane stiffness, Janus GeSnX₂ single-layers are more mechanically flexible than other two-dimensional materials and their mechanical properties exhibit very high anisotropy. All three single-layers are semiconductors and their bandgap can be altered easily by strain engineering. Due to the asymmetric structure, a vacuum level difference between the two sides is observed, leading to the difference in work function on the two sides of single-layers. Our findings not only provide necessary information about the physical properties of Janus GeSnX₂ single-layers but also provide the impetus for further studies on these interesting materials both theoretically and experimentally.