Band gap renormalization in 2D materials from first-principles

The incorporation of electron-phonon interactions in the modeling of materials is important for an accurate comparison of observables to experimental measurements. Optical and transport properties of materials are often strongly affected by the quantum-mechanical nature of lattice vibrations, which are quite expensive to incorporate explicitly in a first-principles approach. Here, using the special displacement (SD) method developed by Zacharias and Giustino [1], we study bandgap renormalization due to electron-phonon coupling in 2D materials in a high-throughput fashion. For ~100 monolayer materials, we compute the gap with and without the presence of phonons within density functional theory and the SD approach. We parametrize the renormalization as a way to bridge the gap between computationally intensive first-principles calculations and phenomenological models of the temperature dependence of the band gap of materials. The connection between different physical descriptors of materials with band gap renormalization are explored and highlighted using a data-driven approach.