To resolve the bulk band structure of Bi2O2Se, we performed the first-principles calculations about Bi2O2Se. The density functional theory calculations were performed by using the Vienna Ab initio Simulation Package (VASP), with core electrons represented by projector-augmented wave potential (28). The plane-wave basis set with an energy cutoff at 400 eV was applied. To obtain accurate band structures, the modified Becke-Johnson exchange potential (29) was adopted for the exchange-correlation functional. A k-point grid of 35 × 35 × 13 was used for the BZ sampling. Moreover, to identify the exact electronic properties of the surface pattern, we performed first-principles calculations on the Bi2O2Se slab model.

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