Interface modeling analysis using density functional theory in highly reliable Pt/HfO2/TaO<i>x</i>/Ta self-rectifying memristor

The self-rectifying memristor (SRM) is a promising device prototype for high-density three-dimensional (3D) integration and high-efficiency in-memory computing (IMC) by virtue of its ability to effectively suppress sneak current, simple device structure, and low energy consumption. Theoretically understanding the intrinsic mechanisms of SRM is a matter of concern. Here, we fabricated a Ta/TaOx/HfO2/Pt-stacked SRM exhibiting &amp;gt;103 on/off ratio, rectification ratio, and nonlinearity. The SRM can be repeatedly programmed by more than 106 pulses and demonstrates robust retention and high scalability (∼59 Mbit). A reasonable interface model for this SRM is established based on first-principles calculations. Using self-energy corrected density function theory, we calculate the barrier heights at each interface. Detailed I–V curve fitting and energy band analysis are performed and computationally verified to explain the intrinsic reasons for resistive switching, self-rectifying, and nonlinear behaviors. The work may advance the development of SRM prototype to enable energy-efficient 3D IMC.