Layer-dependent properties of SnS2 and SnSe2 two-dimensional materials.

The layer-dependent structural, electronic, and vibrational properties of SnS2 and SnSe2 are investigated using first-principles density functional theory (DFT). The in-plane lattice constants, interlayer distances and binding energies are found to be layer-independent. Bulk SnS2 and SnSe2 are both indirect band gap semiconductors with Eg=2.18 and 1.07eV, respectively. Few-layer and monolayer 2D systems also possess an indirect band gap, which is increased to 2.41 and 1.69eV for single layers of SnS2 and SnSe2. The effective mass theory of 2D excitons, which takes into account the combined effect of the anisotropy, nonlocal 2D screening and layer-dependent 3D screening, predicts strong excitonic effects. The binding energy of indirect excitons in monolayer samples, Ex∼0.9eV, is substantially reduced to Ex=0.14eV in bulk SnS2 and Ex=0.09eV in bulk SnSe2. The layer-dependent Raman spectra display a strong decrease of intensities of the Raman active A1g mode upon decreasing the number of layers down to a monolayer, by a factor of 7 in the case of SnS2 and a factor of 20 in the case of SnSe2, which can be used to identify the number of layers in a 2D sample. [ABSTRACT FROM AUTHOR]