Cost-Effective Hybrid Density Functional Theory Calculation of Three-Dimensional Band Structure and Search of Band Edge Positions.

Accurate calculation of the electronic band structure is essential to material screening and design. Hybrid density functional has been recently widely used to describe the electronic structure of semiconductors; however, it is difficult to locate the band edge positions of indirect band gap materials due to heavy computational cost especially when the band edges are not located at special k-points. We suggest how to investigate three-dimensional band structure efficiently with hybrid density functionals and to find the band edge positions. The band edge position of diamond Si, SbSI, and MoS2 are investigated using the proposed method.