Two-Dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective
Rice University · University of California, Berkeley · +5 more institutions
Abstract
Two-dimensional transition metal dichalcogenides (2D TMDs) are a promising class of functional materials for fundamental physics explorations and applications in next-generation electronics, catalysis, quantum technologies, and energy-related fields. Theory and simulations have played a pivotal role in recent advancements, from understanding physical properties and discovering new materials to elucidating synthesis processes and designing novel devices. The key has been developments in ab initio theory, deep learning, molecular dynamics, high-throughput computations, and multiscale methods. This review focuses on how theory and simulations have contributed to recent progress in 2D TMDs research, particularly…
Citation impact
- FWCI
- 25.33
- Percentile
- 100%
- References
- 462
Authors
7Topics & keywords
- Nanotechnology
- Heterojunction
- Electronics
- Perspective (graphical)
- Density functional theory
- Chemistry
- Computer science
- Engineering physics
- Climate action