Abstract Scope |
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 impacted by the quantum-mechanical nature of lattice vibrations, which are computationally expensive to incorporate explicitly in a first-principles approach. Here, 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. The connection between different physical descriptors with band gap renormalization are explored and highlighted using a data-driven approach, demonstrating that the strength of electron-phonon interactions is highly dependent on the bonding structure. Overall, this framework allows for a systematic theoretical exploration of the influence of phonons on optical properties. |