Paper Title:
Ab Initio Study with Transition State Theory (TST) for the Calculation of the Barrier Height of Migration Energy of Neutral Indium in Silicon
  Abstract

In this paper, we present ab-initio study on the energy configurations, minimum energy path (MEP), and migration energy of neutral indium atom during diffusion in silicon crystal. From the ab-initio calculation of electronic structure, we could figure out the transient atomistic configurations during the indium diffusion in silicon. We found that the lowest-energy structure (Ins + Sii Td) consists of indium sitting on a substitutional site for stabilizing a silicon self-interstitial in a nearby tetrahedral position. The second lowest-energy structure was found to be Ini Td, the interstitial indium at the tetrahedral position. We employed the climbing image nudged elastic band (CINEB) method for estimating the MEP between the two local energy minima and the migration energy of the neutral indium, and obtained the MEP of 0.79 eV.

  Info
Periodical
Solid State Phenomena (Volumes 124-126)
Edited by
Byung Tae Ahn, Hyeongtag Jeon, Bo Young Hur, Kibae Kim and Jong Wan Park
Pages
1681-1684
DOI
10.4028/www.scientific.net/SSP.124-126.1681
Citation
K. S. Yoon, T. Y. Won, "Ab Initio Study with Transition State Theory (TST) for the Calculation of the Barrier Height of Migration Energy of Neutral Indium in Silicon", Solid State Phenomena, Vols. 124-126, pp. 1681-1684, 2007
Online since
June 2007
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: M.A. Falkenberg, D. Abdelbarey, Vitaly V. Kveder, Michael Seibt
Abstract:The efficiency of solar cells produced from crystalline silicon materials is considerably affected by the presence of metal impurities. In...
229
Authors: Michail Michailov
Abstract:The present study deals with diffusion behavior of adsorbed atoms on stepped crystal surfaces. In volume-immiscible systems, two-dimensional...
121
Authors: Hervé Bulou, Christine Goyhenex, Carlo Massobrio
Abstract:This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale...
244
Authors: Renata Abdallah Nogueira, Carlos Roberto Grandini
Abstract:Titanium alloys are favorable implant materials for orthopedic applications, due to their desirable properties such as good corrosion...
702