First-principles investigation of two-dimensional trichalcogenide and sesquichalcogenide monolayers

Abstract

We have used density functional theory to investigate the dynamical stability and the electronic structure of several new semiconducting two-dimensional single layers, with chemical compositions such as ABX(3) and A(2)X(3). The calculated interlayer binding energies and the absence of imaginary states in the phonon spectra indicate the possibility to isolate them in the form of a single layer. Also, the calculated band edges reveal that some of these two-dimensional materials are promising candidates for water-splitting applications.