Spectroscopic properties of few-layer tin chalcogenides

Abstract

Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning whereby the in-plane lattice parameters ratio a/b converges towards 1, similar to the high-temperature behaviour observed for their bulk counterparts. The electronic properties of layered SnS and SnSe evolve to an almost symmetric dispersion whilst the gap changes from indirect to direct. Characteristic signatures in the phonon dispersion curves and surface phonon states where only atoms belonging to surface layers vibrate should be observable experimentally.