First-principles investigations of 2D materials: Challenges and best practices

The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials become routine, with thousands of papers published every year. What makes these studies interesting is that they predict new materials that have not been realized yet but should be a panacea for topological insulators, next-generation battery electrodes, novel solar cell absorbers, etc. There is no doubt that some of the proposed materials can provide a specific solution, and their properties/performance can be confirmed experimentally. At the same time, there are many false predictions because of the computational errors or the Legoland approach used to study 2D materials. To reduce the gap between theoretical and experimental works, we performed a systematic review of computational and Legoland factors that should be minimized in future theoretical works.