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

<p>The structural, electrical, and optical properties of a series of six layered oxychalcogenides with general formula Sr₂<em>M</em>O₃Cu<em>Ch</em> where <em>M</em> = Ga, Sc, or In and <em>Ch</em> = 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 Sr₂<em>M</em>O₃Cu<em>Ch</em> phases as <em>p</em>-type conductors has been carried out, after doping with both sodium and potassium to a nominal composition of <em>A</em>_0.05Sr_1.95<em>M</em>O₃Cu<em>Ch</em>, (<em>A</em> = 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 wasK_0.05Sr_1.95GaO₃CuSe, with a measured conductivity of 0.46 Scm^&minus;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 Sr₂<em>M</em>O₃Cu<em>Ch</em> 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.</p> <p>&nbsp;</p> <p>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).</p> <p>&nbsp;</p> <p>## Folder Architecture</p> <p>The folders contain the structures relaxed with hybrid functionals (HSE06), the band structure and the uniform DOS and AMSET calculations for each system.</p> <p>&nbsp;</p> <p>&nbsp;</p>