Abstract
Based on the first-principles calculations, the electronic structure and transport properties of BiMChO (M=Cu and Ag, Ch=S, Se, and Te) superlattices have been studied. They are all semiconductors with indirect band gaps. The increased band gap and decreased band dispersion near the valence band maximum (VBM) lead to the lowest electrical conductivity and the lowest power factor for p-type BiAgSeO/BiCuSeO. The band gap value of BiCuTeO/BiCuSeO decreases because of the up-shifted Fermi level of BiCuTeO compared with BiCuSeO, which would lead to relatively high electrical conductivity. The converged bands near VBM can produce a large effective mass of density of states (DOS) without explicitly reducing the mobility µ for p-type BiCuTeO/BiCuSeO, which means a relatively large Seebeck coefficient. Therefore, the power factor increases by 15% compared with BiCuSeO. The up-shifted Fermi level leading to the band structure near VBM is dominated by BiCuTeO for the BiCuTeO/BiCuSeO superlattice. The similar crystal structures bring out the converged bands near VBM along the high symmetry points Γ-X and Z-R. Further studies show that BiCuTeO/BiCuSeO possesses the lowest lattice thermal conductivity among all the superlattices. These result in the ZT value of p-type BiCuTeO/BiCuSeO increasing by over 2 times compared with BiCuSeO at 700 K.