Toward a Theoretical Roadmap for Organic Memristive Materials

TL;DR

This paper proposes a multiscale computational framework to understand and design organic memristive materials for neuromorphic computing, emphasizing the translation of molecular structure into memristive function.

Contribution

It introduces a theoretical roadmap combining quantum chemistry and molecular dynamics to guide the development of organic memristors.

Findings

Analyzes ionic migration, redox switching, and conduction in chiral molecules as memristive mechanisms.

Discusses opportunities and challenges for each mechanism in neuromorphic hardware.

Proposes a multiscale approach to accelerate organic memristor design.

Abstract

Neuromorphic computing aspires to overcome the intrinsic inefficiencies of von Neumann architectures by co-locating memory and computation in physical devices that emulate biological neurons and synapses. Memristive materials stand at the core of this paradigm, enabling non-volatile, history-dependent electronic responses. While inorganic oxides currently dominate the field, molecular and polymeric systems can offer untapped advantages in terms of chemical tunability, structural flexibility, low-cost processing, and biocompatibility. However, progress has been hindered by the absence of a theoretical framework able to rationalize how molecular structure translates into memristive function. Here, a multiscale computational perspective is presented, outlining how quantum chemistry and molecular dynamics, among other approaches, can be integrated into a coherent methodology to design next-generation organic memristors. Three mechanisms, ionic migration, redox-driven switching, and conduction interplay in chiral molecules are examined as representative routes toward molecular neuromorphic hardware. The opportunities and challenges associated with each mechanism are discussed, together with a view on how a theoretically guided roadmap can accelerate the emergence of chemically engineered synaptic materials.