XVII-ICSMV

FIRST PRINCIPLES STUDIES OF THE SILVER DEPOSIT ON HIGH INDEX SILICON SURFACES

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Gregorio Hernandez Cocoletzi (Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico)

Description

Silver (Ag) deposit on high index silicon (Si) surfaces is investigated using first principles total energy calculations within the density functional theory (DFT). Two surfaces are considered, namely Si(114) and Si(5512), and several Ag concentrations are used, starting with one Ag atom up to two monolayers. Special attention is paid on the atomic wire formation. The first step is to determine the total energy of each case, afterwards, the surface formation energy is calculated, then the electronic properties are explored. Concerning the electronic properties, the total density of states (DOS) and the projected density of states (pDOS) are calculated. According to the discussion of results, we have also performed ab-initio molecular dynamics (ABMD). Surface formation energy results show that the Ag deposit on the Si surfaces may produce stable atomic structures. Moreover, the ABMD results corroborate the SFE findings.

This work was supported by

Beca de estancia sabática nacional CONAHCYT (GHC)

Reference

A. Bhukta, P. Guha, A. Ghosh, P. Maiti. Growth of Ag nanostructures on high-index Si (5 5 12) surfaces under UHV conditions: effect of prior surface treatment before deposition. Appl. Phys. A (2016) 122:356. DOI 10.1007/s00339-016-9929-6