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Twin graphene, 4d transition metal atoms, Electronic structure, Magnetic interaction, First-principles calculation
Nitrogen reduction reaction, Single atom catalysts, Graphyne, First−principles calculations
BC6N/ZnO heterostructure, Electronic structure, Power conversion efficiency, Tensile strain, First-principle calculations
Interface effects, Electronic properties, Optical properties, G-C3N4/SnS2, first-principles
B/N co-doped graphene, Structural property, Electronic property, Au adatom, First-Principles calculations
BC6N/MoSSe heterostructure, Photogalvanic effect, Electronic structure, Optical absorptivity, First-principles
Twin-graphene, Twin T-graphene, K-ion battery, Theoretical capacity, First-principle calculation
