Fonović Matej, Zagorac Jelena, Čebela Maria, Jordanov Dragana, Zagorac Dejan
Faculty of Engineering, University of Rijeka, Rijeka, Croatia.
Struct Dyn. 2025 Mar 27;12(2):024101. doi: 10.1063/4.0000296. eCollection 2025 Mar.
Zinc oxide (ZnO) is a notable semiconductor with a range of interesting electronic and optical properties. Polytypic behavior of crystal structures can strongly affect the properties of materials, especially in ZnO. We report the first prediction of a new 21R polytype in zinc oxide with advanced properties. Ab initio calculations were carried out using two-hybrid functionals: HSE06 and PBE0. Structural properties of different ZnO polytypes were investigated, and theoretical data concurred with experimental results. This can be further exploited for various applications based on their unique properties. Electronic properties were studied using band structures and density of states (DOS). Present DFT calculations agree very well with previous calculations and measurements of known ZnO polytypes, and the new 21R polytype is found as a direct band gap semiconductor. The size of the band gap in the case of the hybrid HSE06 functional is calculated to be 2.79 eV and with PBE0 is 3.42 eV. Understanding the structure-property relationship helps in tailoring ZnO for specific applications and optimizing its performance in various technological contexts, especially as an advanced semiconductor material, with possible applications such as 0D, 1D, 2D, and 3D materials.
氧化锌（ZnO）是一种具有一系列有趣电子和光学特性的显著半导体。晶体结构的多型性会强烈影响材料的性能，在氧化锌中尤其如此。我们首次预测了具有先进特性的氧化锌新21R多型体。使用HSE06和PBE0两种杂化泛函进行了从头算计算。研究了不同氧化锌多型体的结构特性，理论数据与实验结果一致。基于其独特性质，这可进一步用于各种应用。使用能带结构和态密度（DOS）研究了电子特性。目前的密度泛函理论（DFT）计算与先前对已知氧化锌多型体的计算和测量结果非常吻合，并且发现新的21R多型体是一种直接带隙半导体。在杂化HSE06泛函的情况下，计算出的带隙大小为2.79电子伏特，在PBE0泛函下为3.42电子伏特。理解结构-性能关系有助于为特定应用定制氧化锌，并在各种技术环境中优化其性能，特别是作为一种先进的半导体材料，可能应用于零维、一维、二维和三维材料等。
