Cation substitution varieties of I-II2-III-VI4 semiconductors and their effects on electronic and phononic properties

Quaternary chalcogenides from the semiconducting I-II2-III-VI4 class of systems are relatively unexplored in terms of their electronic and vibrational properties. These multinary systems can be derived from simpler zincblende and wurtzite binary materials as they can accommodate different lattice structures with diverse cation atom arrangements. Here by using first principles simulations, we investigate the electronic and phonon properties of I-II2-III-VI4 systems in terms of their structural and atomic diversity. Common to the parents as well as unique to the specific atomic composition signatures are identified. Distinct structure-property relations for the electronic and phonon band structures are found in order to make predictions for the electronic and thermal transport in these materials. Property trends associated with the average atomic number and mass dissimilarities are identified, which can be used to understand the underlying transport properties in quaternary chalcogenides derived from binary materials.