This paper distinguished hydrogen roles to improve electron mobility and carrier concentration in ZnO and Al doped ZnO sputtered films. By combining experimental evidences and theoretical results, we find out that hydrogen located at oxygen vacancy sites (H_O) is the main factor gives rise to increase simultaneously mobility and carrier concentration which has not been mentioned before. Introducing appropriate hydrogen content during sputtering not only results in crystalline relaxation but also supports doping Al into ZnO, increasing carrier concentration and electron mobility in the film. First principles calculations confirmed hydrogen substitutional stability for oxygen vacancy, significantly reducing electron conductivity effective mass and hence increasing electron mobility. In particular, 0.8% hydrogen partial pressure ratio achieved 61 cm²V⁻¹s⁻¹ maximum electron mobility, optical transmittance above 82% in visible and near-infrared regions, and 2 × 10²⁰ cm⁻³ carrier concentrations for HAl co-doped ZnO film. These values approach ideal electrical and optical properties for transparent conducting oxide films. The presence of one maximum electron mobility was attributed to competition between increasing mobility due to restoring effective electron mass and hydrogen passivation of native defects, and decreased electron mobility due to electron-phonon scattering.

本文区分了氢在提高 ZnO 和 Al 掺杂的 ZnO 溅射薄膜中的电子迁移率和载流子浓度方面的作用。结合实验证据和理论结果，我们发现氢位于氧空位（H _O) 是导致同时增加迁移率和载流子浓度的主要因素，这在之前没有提到。在溅射过程中引入适当的氢含量不仅会导致晶体弛豫，而且有助于将 Al 掺杂到 ZnO 中，增加薄膜中的载流子浓度和电子迁移率。第一性原理计算证实了氧空位的氢取代稳定性，显着降低了电子电导率的有效质量，从而增加了电子迁移率。特别是，0.8%的氢分压比实现了61 cm ² V ^-1 s ^-1最大电子迁移率，可见光和近红外区域的光透射率超过82%，以及2×10 ²⁰  cm ^-3H Al 共掺杂 ZnO 薄膜的载流子浓度。这些值接近透明导电氧化物薄膜的理想电学和光学特性。一个最大电子迁移率的存在归因于由于恢复有效电子质量和天然缺陷的氢钝化而增加的迁移率与由于电子 - 声子散射导致的电子迁移率降低之间的竞争。