Natural band alignment of MgO1−xSx alloys

We have calculated formation enthalpies, band gaps, and natural band alignment for $\rm MgO_{1-x}S_{x}$ alloys by first principles calculation based on density functional theory. The calculated formation enthalpies show that the $\rm MgO_{1-x}S_{x}$ alloys exhibit a large miscibilitygap, and a metastable region was found to occur when the S content was below 18% or over 87%. Effect of S incorporation for band gaps of $\rm MgO_{1-x}S_{x}$ alloys shows large bowing parameter (b $ \simeq $ 13 eV) induced. The dependence of the band lineup of $\rm MgO_{1-x}S_{x}$ alloys on the S content by using two different methods, and the change in the energy position of valence band maximum (VBM) was larger than that of conduction band minimum. Based on the calculated VBM positions, we predicted that $\rm MgO_{1-x}S_{x}$ with S content 10 to 18% can be surface charge transfer doping by high electron affinity materials. The present work provides an example to design for p-type oxysulfide materials.