Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors

摘要： Here we discuss, based on first-principles calculations, two-dimensional (2D) kagome lattices composed of polymerized hetero-triangulene units, planar molecules with D3h point group containing a B, C or N center atom and CH2, O or CO bridges. We explore the design principles for a functional lattice made of 2D polymers, which involves control of π-conjugation and electronic structure of the knots. The former is achieved by the chemical potential of the bridge groups, while the latter is controlled by the heteroatom. The resulting 2D kagome polymers have a characteristic electronic structure with a Dirac band sandwiched by two flat bands and are either Dirac semimetals (C center), or single-band semiconductors - materials with either exclusively electrons (B center) or holes (N center) as charge carriers of very high mobility, reaching values of up to ~8×103 cm2V-1s-1, which is comparable to crystalline silicon.