Surface Reconstruction and Layer-Dependent Semiconductor-to-Metal Transition of Zinc-Blende CdSe.

ABSTRACT: In this work, CdSe was taken as the representation to systematically investigate the (111) and (110) surface reconstructions, the electronic properties transition related to the layer size, and the corresponding physical mechanism through the density functional theory (DFT) calculation. For the (111) surface slab structure, the bulk truncated relaxation (BTR) surface and the honeycomb (HC) surface were carefully examined. The HC surface configuration, ignored by previous studies, is an energetically preferred surface compared to both the as-truncated and BTR configurations. Based on the HC surface, the band structure of the (111) surface shows a semiconductor character below four layers (4L). Surprisingly, the (111) CdSe turns metallic in the 4L system. In a higher-layer (>4L) system, the

SUBMITTER: Dong Y 

PROVIDER: S-EPMC11483908 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature