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

Kwan Sun Yoon; Tae Young Won

doi:10.4028/www.scientific.net/SSP.124-126.1681

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HomeSolid State PhenomenaSolid State Phenomena Vols. 124-126Ab Initio Study with Transition State Theory (TST)...

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.

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Solid State Phenomena (Volumes 124-126)

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1681-1684

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https://doi.org/10.4028/www.scientific.net/SSP.124-126.1681

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Online since:

June 2007

Authors:

Kwan Sun Yoon, Tae Young Won

Keywords:

Ab Initio Calculation, Indium, Migration Energy, Transition State Theory

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