Ab initio electronic band structure study of the valence bands of II-VI C(2 × 2) reconstructed surfaces

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Rubio-Ponce, A.^1 ; Olguín, D.^2

Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, D.F, México

02200, Mexico^1

Departamento de Física, Centro de Investigación y de Estudios Avanzados Del Instituto Politécnico Nacional, A.P. 14740, México, Distrito Federal

C.P. 07300, Mexico^2

关键词: Atomic positions;    Electronic band structure;    First-principles calculation;    Reconstructed surfaces;    Resonance state;    Semiconductor compounds;    Structural and electronic properties;    Structural parameter;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012118/pdf
DOI  :  10.1088/1742-6596/574/1/012118

来源: IOP

【 摘 要 】

The structural and electronic properties of CdTe(001), CdSe(001), and ZnSe(001) C(2 x 2) reconstructed surfaces have been investigated through the use of first-principles calculations. To simulate the surface, we employed the slab model. Using the experimentally determined lattice parameters as inputs, we relaxed the internal atomic positions of the outer atomic layers. We demonstrate that our model appropriately reproduces both the surface structural parameters and the known electronic properties found for these semiconductor compounds in bulk. Finally, we discuss our results of the projected bulk bands and the surface and resonance states found for these surfaces.