Preprint Article Version 1 This version is not peer-reviewed

Endogenous Three-Dimensional Surface Structures and Tamm Surface State Characteristic of Silicon Cluster Superlattice

Version 1 : Received: 29 November 2019 / Approved: 30 November 2019 / Online: 30 November 2019 (14:26:17 CET)

How to cite: Orita, N.; Iwata, Y. Endogenous Three-Dimensional Surface Structures and Tamm Surface State Characteristic of Silicon Cluster Superlattice. Preprints 2019, 2019110396 (doi: 10.20944/preprints201911.0396.v1). Orita, N.; Iwata, Y. Endogenous Three-Dimensional Surface Structures and Tamm Surface State Characteristic of Silicon Cluster Superlattice. Preprints 2019, 2019110396 (doi: 10.20944/preprints201911.0396.v1).

Abstract

A silicon cluster superlattice was theoretically investigated with OpenMX code. Silicon (Si) clusters were quarried from monocrystalline Si to construct the initial crystallographic structures to faithfully reproduce the experimental results: Si clusters retained the sp3 structure to coalesce into a body-centered cubic (bcc) superlattice with lattice constant 2.134 nm. The Si211 and Si235 cluster superlattices can construct crystallographically stable bcc superlattice structures in good agreement with the experimental results. The stable Si211 cluster superlattice formed characteristic gap states to create a high-density-of-states peak near the Fermi level. The gap states, which are characterized as Tamm states, were induced by the endogenous surface network three-dimensionally formed in the Si211 cluster superlattice. The Tamm states clearly appearing in the Si L2,3 core-loss spectrum was reproduced by calculations of the oxidation of surface Si atoms in the Si211 cluster superlattice. The endogenous surfaces enclose a narrow region in the stable Si235 cluster superlattice to form an indigenous huge multivacancy. The gap states exhibited a p-type semiconductor quality. Retaining the sp3 structure, the Si cluster superlattice exhibited a high-symmetry structure, while their variation with the cluster size is very large. The symmetry causes the scale of the electronic properties of silicon to extend so widely from metallic quality to dielectrics.

Subject Areas

silicon cluster; crystallographic structure; superlattice; ab initio calculation; band structure; density of states

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