Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in general, flourishing on a fertile mix of condensed-matter physics and chemistry with advancing computational technology. Here the general methods and specific techniques of modeling are briefly overviewed, along with a somewhat philosophical assessment of what "prediction" is, followed by selected practical examples for 2D materials, from structures and properties, to device functionalities and synthetic routes for their making. We conclude with a brief sketch-outlook of future developments.