Transport properties of doped wide band gap layered oxychalcogenide semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh and Sr2InO3CuCh (Ch = S or Se)

The structural, electrical, and optical properties of a series of six layered oxychalcogenides with general formula Sr2MO3CuCh where M = Ga, Sc, or In and Ch = S or Se have been investigated. From this set we report the structure and properties of Sr2GaO3CuSe for the first time, as well as the full structural details of Sr2ScO3CuSe, which have not previously been available. A systematic study of the suitability of all the Sr2MO3CuCh phases as p-type conductors has been carried out, after doping with both sodium and potassium to a nominal composition of A0.05Sr1.95MO3CuCh, (A = Na or K), to increase the hole carrier concentration. Density functional theory calculations were used to determine the electronic band structure and predict the transport properties, while optical properties were determined using UV-vis spectroscopy, and structures confirmed using Rietveld refinement against powder X-ray diffraction data. Room temperature conductivity measurements were carried out on both pristine samples and doped samples, eighteen compositions in total, using four-point probe measurements. We found that the most conductive sample wasK0.05Sr1.95GaO3CuSe, with a measured conductivity of 0.46 Scm−1, collected from a sintered pellet. We have also been able to identify a relationship between the conductivity and the geometry of the copper chalcogenide layer within the Sr2MO3CuCh series of compounds. As this geometry can be controlled through the material composition, the identification of this structure-property relationship highlights a route to selection and identification of materials with even higher conductivities.

This repository contains the computational research data generated for *Transport properties of doped wide band gap layered oxychalcogenide semiconductors Sr2GaO3CuCh, Sr2ScO3CuCh and Sr2InO3CuCh (Ch = S or Se).

## Folder Architecture

The folders contain the structures relaxed with hybrid functionals (HSE06), the band structure and the uniform DOS and AMSET calculations for each system.