Quantum confinement in chalcogenides 2D nanostructures from first principles

We investigated the impact of quantum confinement on the band gap of chalcogenides 2D nanostructures by means of density functional theory. We studied six different systems: MoS2, WS2, SnS2, GaS, InSe, and HfS2 and we simulated nanosheets of increasing thickness, ranging from ultrathin films to similar to 10-13 nm thick slabs, a size where the properties converge to the bulk. In some cases, the convergence of the band gap with slab thickness is rather slow, and sizeable deviations from the bulk value are still present with few nm-thick sheets. The results of the simulations were compared with the available experimental data, finding a quantitative agreement. The impact of quantum confinement can be rationalized in terms of effective masses of electrons and holes and system's size. These results show the possibility of reliably describing quantum confinement effects on systems for which experimental data are not available.

Automated summary

We investigated the impact of quantum confinement on the band gap of chalcogenides 2D nanostructures using density functional theory. The results showed that the convergence of the band gap with slab thickness is slow in some cases, and significant deviations from the bulk value are present even with few nm-thick sheets. The simulations were compared with experimental data and found to be quantitatively consistent. These findings are important for reliably describing quantum confinement effects in systems where experimental data are not available.