First principle study of the atomic and electronic structure of the polar CdTe(111)B—(2√3x4) rect. surface

Abstract

For the first time ab initio calculations of the atomic and electronic structure of four variants of the polar surface Te–terminated CdTe(111)B — (2√3x4) rect.: ideal, relaxed, reconstructed and reconstructed with the subsequent relaxation have been performed. In the approximation of a layered superlattice film surface is modeled thickness of 12 atomic layers and the vacuum gap ~1,6 nm. To close the Cd dangling bonds on the opposite side of the film was added 24 fictitious hydrogen atom with a charge of 1,5 electron each. Ab initio calculations have been performed using the program QUANTUM ESPRESSO based on the density functional theory. It is shown that relaxation leads to the splitting of the upper four layers. Band structures as well as full and layered electronic densities of states have been calculated and analyzed for 4 surface variants.