Zagorac Dejan, Zagorac Jelena, Pejić Milan, Matović Branko, Schön Johann Christian
Materials Science Laboratory, Institute of Nuclear Sciences "Vinča", University of Belgrade, 11000 Belgrade, Serbia.
Center for Synthesis, Processing and Characterization of Materials for Application in the Extreme Conditions "Cextreme Lab", Institute of Nuclear Sciences, University of Belgrade, 11001 Belgrade, Serbia.
Nanomaterials (Basel). 2022 May 8;12(9):1595. doi: 10.3390/nano12091595.
We report on a new class of ZnO/ZnS nanomaterials based on the wurtzite/sphalerite architecture with improved electronic properties. Semiconducting properties of pristine ZnO and ZnS compounds and mixed ZnOS nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnOS (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) nanocrystalline polytypes (2H, 3C, 4H, 5H, 6H, 8H, 9R, 12R, and 15R) calculated using hybrid PBE0 and HSE06 functionals. The main observations are the possibility of alternative polytypic nanomaterials, the effects of structural features of such polytypic nanostructures on semiconducting properties of ZnO/ZnS nanomaterials, the ability to tune the band gap as a function of sulfur content, as well as the influence of the location of sulfur layers in the structure that can dramatically affect electronic properties. Our study opens new fields of ZnO/ZnS band gap engineering on a multi-scale level with possible applications in photovoltaics, light-emitting diodes, laser diodes, heterojunction solar cells, infrared detectors, thermoelectrics, or/and nanostructured ceramics.
我们报道了一类基于纤锌矿/闪锌矿结构的新型ZnO/ZnS纳米材料，其具有改善的电子性能。已使用从头算方法研究了原始ZnO和ZnS化合物以及混合ZnOS纳米材料的半导体性质。特别是，我们展示了关于使用混合PBE0和HSE06泛函计算的ZnOS（x = 0.20、0.25、0.33、0.50、0.60、0.66和0.75）纳米晶多型体（2H、3C、4H、5H、6H、8H、9R、12R和15R）电子结构的理论研究结果。主要观察结果包括替代多型纳米材料的可能性、此类多型纳米结构的结构特征对ZnO/ZnS纳米材料半导体性质的影响、根据硫含量调节带隙的能力，以及结构中硫层位置的影响，这会显著影响电子性能。我们的研究在多尺度水平上开辟了ZnO/ZnS带隙工程的新领域，在光伏、发光二极管、激光二极管、异质结太阳能电池、红外探测器、热电学或/和纳米结构陶瓷等方面可能具有应用。
