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.

迄今为止，已经进行了许多尝试以各种方式掺杂石墨烯的尝试，但是每种方法都被证明是有利有弊。在这项研究中，为克服掺杂方法的局限性，使用密度泛函理论计算研究了低碳化钇（Y ₂ C）作为掺杂石墨烯的一种潜在材料。在单层Y ₂ C中，证实远离Y原子层定位的阴离子电子有助于费米能级附近的占据态。接着，我们研究了石墨烯的电子结构在异质结，其中Y _2个的Y C.阴离子电子₂ ç占据石墨烯的空状态中的石墨烯/ Y ₂C异质结构，使石墨烯的狄拉克锥位于费米能级以下约1.7 eV。阴离子电子向石墨烯的这种电荷转移以及阴离子电子的电云的平坦性导致石墨烯/ Y ₂ C异质结构中的n掺杂石墨烯均匀。这表明Y ₂ C是掺杂石墨烯的良好候选者。