Figure 1

Band structures with PBE for pristine PdSe2 (a), PdSe2 with Pd defect (b) and Se defect (c), respectively. (d–f) Correspond to the cases with HSE06.

Band structures with PBE for pristine PdSe2 (a), PdSe2 with Pd defect (b) and Se defect (c), respectively. (d–f) Correspond to the cases with HSE06.