Structure and bonding properties of (Bi2Se3)m(Bi2)n stacks by first-principles density functional theory
We have investigated crystal structure, chemical bonding, and electronic properties of the compounds Bi2Se3, BiSe, Bi4Se3, and Bi2Se by first-principles calculations within the density functional theory. The compounds are members of a general series of stacks (Bi2Se3)m(Bi2)n composed of five-layer blocks Se-Bi-Se-Bi-Se and two-layer blocks Bi-Bi. Both types of blocks can be considered as closed-sh
