Computational Design and Modeling of Low-Dimensional Materials and van der Waals Heterostructures for Advanced Electronic and Quantum Technologies

The discovery and engineering of low-dimensional materials—from 0D quantum dots to 2D sheets—and their van der Waals heterostructures have opened a new frontier in materials science, offering unprecedented opportunities for next-generation electronics, photonics, and quantum computing. The extraordinary properties of these systems, governed by quantum confinement and interface effects, demand a deep theoretical understanding to unlock their full technological potential.

This Special Issue of CMC-Computers, Materials & Continua invites original research and comprehensive review articles that harness the power of computational approaches—from first-principles calculations and multiscale simulations to machine learning and materials informatics—to explore, predict, and optimize the behavior of these fascinating materials.

We welcome contributions that bridge fundamental physics with practical device applications, covering a broad spectrum of topics, including but not limited to:

Advanced Modeling: First-principles (DFT) calculations, quantum transport, and machine learning for materials discovery.

Electronic and Quantum Phenomena: Band structure engineering, spin-textures, topological states, and quantum transport in moiré superlattices.

Optoelectronic and Excitonic Properties: Light-matter interactions, exciton dynamics, and optical response.

Thermal and Energy Applications: Thermal transport, thermoelectrics, catalysis, and energy storage.

Heterostructure Engineering: van der Waals and hybrid heterostructures for novel functionalities.

This Special Issue aims to serve as a vital compendium of the latest computational strategies and fundamental insights, accelerating the design of low-dimensional materials for transformative applications in nanoelectronics, spintronics, quantum information, and sustainable energy.