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Until now, many attempts have been made to dope graphene in various ways, but each method turned out to have pros and cons. In this study, to overcome the limitations of doping methods, yttrium hypocarbide (Y2C) is investigated as one prospective material to dope graphene, using density functional theory calculations. In monolayer Y2C, the anionic electrons localized away from Y atomic layers are confirmed to contribute to occupied states near the Fermi level. Next, we investigate the electronic structure of graphene in heterojunction with Y2C. Anionic electrons of Y2C occupy the empty states of graphene in graphene/Y2C heterostructure, which makes the Dirac cone of graphene located at about 1.7 eV below the Fermi level. Such charge transfer of anionic electrons to graphene and the flatness of electric cloud of anionic electrons leads to evenly n-doped graphene in graphene/Y2C heterostructure. This suggests that Y2C is a good candidate to dope graphene.

Using density functional theory calculations, atomic and electronic structure of defects in monolayer GeS were investigated by focusing on the effects of vacancies and substitutional atoms. We chose group IV or chalcogen elements as substitutional ones, which substitute for Ge or S in GeS. It was found that the bandgap of GeS with substitutional atoms is close to that of pristine GeS, while the bandgap of GeS with Ge or S vacancies was smaller than that of pristine GeS. In terms of formation energy, monolayer GeS with Ge vacancies is more stable than that with S vacancies, and notably GeS with Ge substituted with Sn is most favorable within the range of chemical potential considered. Defects affect the piezoelectric properties depending on vacancies or substitutional atoms. Especially, GeS with substitutional atoms has almost the same piezoelectric stress coefficients eij as pristine GeS while having lower piezoelectric strain coefficients dij&nbsp, but still much higher than other 2D materials. It is therefore concluded that Sn can effectively heal Ge vacancy in GeS, keeping high piezoelectric strain coefficients.