First principle investigation of polaronic resistive switching behavior in titania based memristors with different charge states

Computational Study on Interlocked-Ferroelectricity-Contributed High-Performance Memristors Based on Two-Dimensional van der Waals Ferroelectric Semiconductors

“…Sometimes the whole double-loop I−V hysteresis of a memristor should be divided into different segments to fit possible conduction mechanisms. 16,22 Later, some studies have provided the mechanism analysis 21−24 or design guidance 25,26 for memristors by virtue of the first-principles calculations. All of these investigations provide some perspective based on density functional theory (DFT) estimations of band alignments for electrodes and active layers without or with doping, instead of directly estimating I−V hysteresis loops of studied memristors.…”

“…Sometimes the whole double-loop I – V hysteresis of a memristor should be divided into different segments to fit possible conduction mechanisms. , Later, some studies have provided the mechanism analysis − or design guidance , for memristors by virtue of the first-principles calculations. All of these investigations provide some perspective based on density functional theory (DFT) estimations of band alignments for electrodes and active layers without or with doping, instead of directly estimating I – V hysteresis loops of studied memristors. − Among them, the ab initio simulation [DFT + NEGF (the nonequilibrium Green’s function formalism)] models combined with the traditional conduction mechanisms were developed to well illustrate two experimentally detected conduction mechanisms of oxide-based valence change memory (VCM) memristors . Surely, the band alignments of oxide/electrode interfaces were well investigated to locate defect-state-related tunneling, but the use of the high-accuracy DFT + NEGF simulations limits the size of computational models, which is much smaller than those of real VCM cells .…”