Band structure investigations of SnZrCh$_{3}$ (Ch=S and Se) by DFT and XPS

SnZrS$_{3}$, a p-type semiconductor with a measured band gap of 1.5 eV, is a possible material for a solar cell absorber layer. We report the theoretical investigations into this layered compound structure. Preliminary results show that SnZrS$_{3}$ is p-type semiconductor with an estimated indirect band gap of 0.73eV. The valence band is constructed from sulfur p and tin s-orbitals. Theoretical results are compared to x-ray photoelectron spectroscopy measurements. Correlations to the binary compounds ZrCh$_{2}$ and SnCh will be made and the effects of $p$-type and $n-$type doping in SnZrCh$_{3}$ (Ch= S, Se) will be discussed.