Table 1 Examples of applications of DFT to 2D materials, the DFT-based first-principles methodology, and corresponding experimental observables.
From: Multiscale computational understanding and growth of 2D materials: a review
Aspect of growth | First-principles framework | Experimental observable and impact |
|---|---|---|
Thermodynamic stability | Thermochemistry, high-throughput screening | Successful synthesis |
Interlayer interaction | Dispersion forces, commensurate supercell construction | Orientation control |
Precursor chemistry and kinetics | Transition state theory/NEB, thermochemistry, constrained molecular dynamics | Growth rate, residual gas analysis |
Growth front advancement | Kinetic Monte Carlo, edge energetics | Morphology and growth rate, microscopy image of edge structure |
Defects | Formation energies | Defect population statistics |
