Transition metal oxides such as MoO3, WO3, V2O5, and NiO have shown potential as hole-selective passivating contact for crystalline silicon (c-Si) solar cells. Among them, NiO is a notoriously poor hole-conducting semiconductor. Doping metal oxide with multivalent metal cations is an effective method to modify their electronic properties because dopant-induced favorable defect states play a crucial role in charge carrier transport in device applications. We use first-principles density functional theory to identify suitable metal cations that favorably affect the hole-conducting properties of NiO. We identify Al, Mg, and Zn as suitable dopants for NiO, improving ohmic contact properties with c-Si. Subsequently, Al-doped NiO (AlxNiyO) films were synthesized onto c-Si using an atomic layer deposition supercycle approach. The AlxNiyO films showed a contact resistivity of 331 mΩ cm2 with c-Si, in contrast to undoped NiO where no ohmic contact could be formed. This in-depth computational study followed by the experimental synthesis of AlxNiyO films removes a critical barrier for the future applications of NiO-based carrier-selective passivating contacts for c-Si and other types of solar cells and provides a path for the optimization of other functional materials.

中文翻译：

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用于硅太阳能电池的掺杂氧化镍载流子选择性接触


MoO3、WO3、V2O5 和 NiO 等过渡金属氧化物已显示出作为晶体硅 (c-Si) 太阳能电池的空穴选择性钝化接触的潜力。其中，NiO是出了名的空穴传导性较差的半导体。用多价金属阳离子掺杂金属氧化物是改变其电子性能的有效方法，因为掺杂剂引起的有利缺陷态在器件应用中的载流子传输中起着至关重要的作用。我们使用第一原理密度泛函理论来识别对 NiO 空穴传导性能有有利影响的合适金属阳离子。我们确定 Al、Mg 和 Zn 作为 NiO 的合适掺杂剂，可改善与 c-Si 的欧姆接触特性。随后，使用原子层沉积超循环方法在 c-Si 上合成 Al 掺杂 NiO (AlxNiyO) 薄膜。 AlxNiyO 薄膜与 c-Si 的接触电阻率为 331 mΩ cm2，而未掺杂的 NiO 则无法形成欧姆接触。这项深入的计算研究以及 AlxNiyO 薄膜的实验合成消除了未来用于 c-Si 和其他类型太阳能电池的 NiO 基载流子选择性钝化接触的关键障碍，并为其他类型的太阳能电池的优化提供了一条途径。功能材料。