The structural, electrical, and optical properties of a series of six layered oxychalcogenides with the 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 of the Sr₂MO₃CuCh phases as p-type conductors has been carried out, after doping with both sodium and potassium to a nominal composition of A_0.05Sr_1.95MO₃CuCh, (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 were confirmed using Rietveld refinement against powder X-ray diffraction data. Room-temperature conductivity measurements were carried out on both pristine samples and doped samples, 18 compositions in total, using four-point probe measurements. We found that the most conductive sample was K_0.05Sr_1.95GaO₃CuSe, with a measured conductivity of 0.46 S cm^–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 the selection and identification of materials with even higher conductivities.

中文翻译：

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掺杂宽带隙层状氧硫属化物半导体 Sr2GaO3CuCh、Sr2ScO3CuCh 和 Sr2InO3CuCh 的传输特性（Ch = S 或 Se）


已经研究了通式为 Sr₂MO₃CuCh（其中 M = Ga、Sc 或 In 和 Ch = S 或 Se）的一系列六层氧硫属化物的结构、电学和光学性质。从这组中，我们首次报道了 Sr₂GaO₃CuSe 的结构和性能，以及 Sr₂ScO₃CuSe 的完整结构细节，这些都是以前无法获得的。在用钠和钾掺杂至标称成分为 A_0.05Sr_1.95MO₃Cu Ch，（A= Na 或 K），以增加空穴载流子浓度。密度泛函理论计算用于确定电子能带结构并预测输运特性，而光学特性使用紫外-可见光谱确定，并使用 Rietveld 细化针对粉末 X 射线衍射数据确认结构。使用四点探针测量，对原始样品和掺杂样品（共 18 种成分）进行了室温电导率测量。我们发现导电性最强的样品是从烧结颗粒中收集的 K_0.05Sr_1.95GaO₃CuSe，测得的电导率为 0.46 S cm^–1。我们还能够确定 Sr₂MO₃CuCh 系列化合物中铜硫属化物层的电导率和几何形状之间的关系。 由于这种几何形状可以通过材料成分进行控制，因此这种结构-性能关系的识别突出了选择和识别具有更高电导率的材料的途径。