This work addresses, in an experimental and theoretical way, the influence of different oxygen pressure values on the physical and electronic properties of thin conductive and transparent oxide films of Al‐doped ZnO, with different thicknesses. A series of characterization techniques, which include X‐ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), optical spectrophotometry, and Hall measurements are conducted. All films have a hexagonal wurtzite structure characteristic of ZnO, with preferential orientation along the plane (002) and transmittance values, in the visible range, greater than 80%. The increase in flow oxygen up to 25% provides an increase in the film's density resulting in a decrease in electrical resistivity from 9.58 × 10⁻³ Ω cm to 8.14 × 10⁻³ Ω cm. The ab initio calculations allow to observe the distortions in the microstructure of the films attributed to the presence of impurities and to obtain the values of the total and formation energies. The values of the Mulliken population and chemical bond length are notoriously influenced by the concentration of oxygen in the atmosphere. The displacement of the valence band (VB) and the Fermi level, together with the decrease in the gap energy, reinforce the influence of oxygen gas on the electronic structure of the films.

中文翻译：

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磁控溅射不同氧流量制备ZnO：Al薄膜的结构和光学性质：实验和从头算研究

这项工作以实验和理论的方式解决了不同氧气压力值对不同厚度的Al掺杂ZnO导电和透明氧化薄膜的物理和电子性能的影响。进行了一系列表征技术，包括X射线衍射（XRD），扫描电子显微镜（SEM），原子力显微镜（AFM），光学分光光度法和霍尔测量。所有薄膜均具有ZnO的六方纤锌矿结构特征，沿平面（002）的优先取向，并且在可见光范围内的透射率值大于80％。在流动氧气高达25％的增加提供了在导致电阻率的降低膜的密度从9.58×10增加^-3  Ωcm到8.14×10^−3Ωcm  。从头算可以观察到膜的微观结构中由于杂质的存在而引起的变形，并获得了总和形成能的值。众所周知，Mulliken族的值和化学键长受大气中氧气浓度的影响。价带（VB）和费米能级的位移，以及能隙能量的减少，增强了氧气对薄膜电子结构的影响。