Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials

• 出版年: Nanomaterials
• 主要な著者: Dejan Zagorac, Jelena Zagorac, Milan Pejić, Branko Matović, Johann Christian Schön
• フォーマット: 論文
• 言語: 英語
• 出版事項: MDPI AG 2022-05-01
• 主題: ZnO/ZnS; polytypes; band gap; ab initio; semiconductors; nanostructured ceramics
• オンライン･アクセス: https://www.mdpi.com/2079-4991/12/9/1595

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 ZnO_1−xS_x nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnO_1−xS_x (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.