Toward automated screening of band gap sensitivity in 2D materials

Abstract

Computational materials science relies on simple, yet efficient, measures and indicators of the modeled materials’ properties. Ideally, the desired properties should be linked to such scalar quantities that can be obtained in polynomial time and efficiently integrated within automated high-throughput screening loops for screening and sorting out the evaluated materials to the desired categories. Here, we focus on the freestanding gapped 2D materials and scalar indicator of their band gap sensitivity to the presence of additional stacked 2D layer/s. The proposed measure uses only a freestanding model of a given material, and it is based on an automated integration of the electron density of frontier orbitals extending into the vacuum within the model unit cell. The usefulness and limitations of such an approach for materials pre-screening are demonstrated on a handful of 2D materials, like, e.g. MXenes, graphane, fluorographene, or, allotropes of phosphorus.

Keywords

• high-throughput screening
• DFT
• optical properties
• band structure
• 2D materials
• MXenes