研究目的
To investigate the functionalization of bilayer graphene and hexagonal boron nitride by embedding single atoms, focusing on tuning electronic and geometric properties such as magnetic moment and bandgap.
研究成果
Single-atom embedding in bilayer graphene and boron nitride allows tuning of layer distance, magnetic moment, and bandgap, enabling the design of materials with conductor, semiconductor, or insulator properties. Bilayer boron nitride shows higher magnetic moments and more insulator cases compared to graphene. This approach expands the functionalization possibilities for two-dimensional materials.
研究不足
The study is based on computational simulations (first-principles calculations), which may not fully capture experimental complexities such as defects, temperature effects, or kinetic barriers. The use of specific exchange-correlation functionals and k-point sampling could introduce approximations. Only AA stacking is considered, while other stackings (e.g., AB) might yield different results. The range of atoms studied is limited to certain atomic numbers, and practical synthesis challenges are not addressed.
