The first-principles analysis of transition metal dichalcogenide electrodes in HfO 2 -based resistive random access memories

Abstract In this work, a comprehensive first-principles analysis of various transition metal dichalcogenide (TMDs) as top electrodes and an HfO 2 based resistive random access memory (RRAM) structure is explored, where performance and reliability are strongly influenced by the contacts. The following interfacial and transport phenomenon are investigated for optimizing the RRAM performances: (i) Strain mapping at the interface reveals the lattice distortions highlighting their contribution in stabilizing or destabilizing the memory; (ii) Total energy calculations quantifying the relative thermodynamic stability of the interfaces, establishing a direct link between strain relaxation and interfacial energy; (iii) Transport through the interface, near the Fermi energy (E f ), is analyzed with transmission spectra calculation, revealing that choice of TMD significantly modulates the available conduction pathways; (iv) Capturing the carrier dynamics, Shockley-Read-Hall (SRH) recombination rates are evaluated, showing a distinct variation across different interfaces, affecting the switching kinetics, and finally (v) Normalized spectral conductance binds all the analysis together, providing a comparative measure of transport, correlating interfacial strain, total energy, SRH and transmission. Together, these analyses establish a coherent picture of choosing the optimum RRAM structure using TMD-HfO 2 interface, offering valuable guidelines for next-generation memory devices.