Ternary nitride MgSnN 2 is a promising candidate to fill the “green gap” of nitride-based light-
emitting diodes. The coexistence of two different valence cations offers a unique tunability …

The bandgap of ZnGeN 2 changes with the degree of cation site disorder and is sought in
light emitting diodes for emission at green to amber wavelengths. By combining the …

We have computationally studied Mg x Zn 1-x SnN 2 alloy system in wurtzite structure using
density functional theory and beyond. Cationic disorder of the random limit is chosen for …

Mg Sn N 2 has recently attracted significant interest as a promising candidate for
applications in green light-emitting diodes and photovoltaic absorbers. However, the …

Absolute deformation potentials and absolute energy levels for III-N, ZnO, and II-IV-N 2
semiconductors are systematically determined from hybrid-functional calculations. Separate …

This dissertation is a computational investigation of different materials to assess their ability
to extract the solar irradiation into useful electrical energy via photovoltaic action. In …

Materials discovery is driven by a constant need for improved functionality in the building
blocks of technology. The ordering of atoms in crystalline materials provides a means of …