Quaternary diamond-like semiconductors (QDLSs) have practical applications in diverse areas, such as photovoltaics and non-linear optics. QDLSs are highly flexible in their composition, and electronic calculations allow for the prediction of trends, assisting in the targeted synthesis of novel compounds with desired properties. Electronic structure calculations have been completed for Cu2MgGeS4, Cu2MgSiS4, Cu2CdSiS4, Li2CdGeSe4, and Li2CdSnSe4. The density functional computational package WIEN2k was used to determine electronic band structures and partial densities of states for each of the compounds. Specific focus was placed on the differences between copper and lithium as the +1 cation. Analysis of the partial density of states revealed that copper d orbitals heavily influence states at the top of the valence band, whereas lithium makes no significant contributions near the Fermi level. The contributions of the copper d orbitals result in a significant narrowing of the band gap. Contributions from other elements have also been examined.

Electronic structure calculations for lithium- and copper-containing quaternary diamond-like semiconductors

255th National Meeting (2018)

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