Identifying the stacking style, intrinsic bandgap and magnetism of pristine graphdyine

Abstract

Pristine graphdiyne (pGDY) with high quality was prepared by annealing as-prepared GDY in hydrogen, and its stacking style, bandgap and magnetism were studied. The results show that pGDY is ABC-stacked, has a direct bandgap of ca. 0.64 eV, and shows spin-half paramagnetism at 2 K which may result from the residual hydroxyl groups on the chains of GDY sheet. The hybrid functional calculations show that ABC-stacked GDY is a semiconductor with a direct bandgap of 0.73 eV and is intrinsically nonmagnetic.