The resistive switching behavior in Ta₂O₅ based memristors is largely controlled by the formation and annihilation of conductive filaments (CFs) that are generated by the migration of oxygen vacancies (OVs). To gain a fundamental insight on the switching characteristics, we have systematically investigated the electrical transport properties of two different Ta₂O₅ polymorphs (\(\epsilon\)-Ta₂O₅ and λ-Ta₂O₅), using density functional theory calculations, and associated vacancy induced electrical conductivity using Boltzmann transport theory. The projected band structure and DOS in a few types of OVs, (two-fold (O_2fV), three-fold (O_3fV), interlayer (O_ILV), and distorted octahedral coordinated vacancies (O_εV)) reveal that the presence of O_ILV would cause Ta₂O₅ to transition from a semiconductor to a metal, leading to improved electrical conductivity, whereas the other OV types only create localized mid-gap defect states within the bandgap. On studying the combined effect of OVs and Si-doping, a reduction of the formation energy and creation of defect states near the conduction band edge, is observed in Si-doped Ta₂O₅, and lower energy is found for the OVs near Si atoms, which would be advantageous to the uniformity of CFs produced by OVs. These findings can serve as guidance for further experimental work aimed at enhancing the uniformity and switching properties of resistance switching for Ta₂O₅-based memristors.

_{Ta 2} O ₅基忆阻器中的阻变行为很大程度上是由氧空位（OV）迁移产生的导电丝（CF）的形成和湮灭控制的。为了对开关特性有一个基本的了解，我们使用密度泛函系统地研究了两种不同 Ta ₂ O ₅多晶型物（\(\epsilon\) -Ta ₂ O ₅和 λ-Ta ₂ O ₅）的电传输特性理论计算，以及使用玻尔兹曼输运理论相关的空位诱导电导率。几种类型的 OV 中的投影能带结构和 DOS（两倍（O _2f V）、三倍（O _3f V）、夹层（O _IL V）和扭曲八面体配位空位（O _ε V））研究表明，O _IL V的存在会导致 Ta ₂ O ₅从半导体转变为金属，从而提高电导率，而其他 OV 类型仅在带隙内产生局部中带隙缺陷态。_{在研究 OV 和 Si 掺杂的综合效应时，在 Si 掺杂的 Ta 2} O ₅中观察到形成能的降低和导带边缘附近缺陷态的产生，并且发现 Si 附近的 OV 的能量较低原子，这将有利于 OV 产生的 CF 的均匀性。这些发现可以为进一步的实验工作提供指导，这些实验工作旨在增强基于Ta ₂ O ₅的忆阻器的电阻切换的均匀性和切换特性。