Ab Initio Electronic Band Structure Calculation of Two-Dimensional Nanoparticles of Gallium Selenide

In this paper we present the results of the first-principles electronic structure computations of the two-dimensional GaSe tetralayers and the bulk material. The calculations were performed within the density functional theory with a plane wave basis set. The comparison of the obtained band structures shows an expected splitting of the energy bands in a multi-layer GaSe, which causes the change of the bandgap width. Thus, a narrowing of the bandgap for the bigger number of tetralayers has been demonstrated. These results can provide an important information for understanding the optical properties of GaSe quantum dots which are known to be synthesized in form of thin disks.