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Author:Weckman, Timo
Title:Laskennallinen tutkimus TMA/H2O ALD-prosessista
A density functional study of the TMA/H2O ALD-process
Publication type:Master's thesis
Publication year:2014
Pages:83      Language:   fin
Department/School:Kemian tekniikan korkeakoulu
Main subject:Kemia   (KE3001)
Supervisor:Laasonen, Kari
Instructor:Melander, Marko
Electronic version URL: http://urn.fi/URN:NBN:fi:aalto-201403061538
OEVS:
Electronic archive copy is available via Aalto Thesis Database.
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Location:P1 Ark Aalto  2081   | Archive
Keywords:quantum chemistry
ALD
DFT
TMA
kvanttikemia
Abstract (eng):The ALD-process (atomic layer deposition) is an important application in microelectronics that enables thin film synthesis with atomic precision.
The thickness and structure of the atomic layers can be adjusted extremely precisely.
There exists a number of applications for the thin films of which the most commercially important ones are in semiconductor industry for example in manufacturing gate-oxides for transistors.

Computational modelling and research has risen up next to theoretical and empirical research in the natural sciences.
In chemistry systems can be modelled ab initio, from first principles with out the use of any empirical data of the system, using quantum mechanics.
Computational research can be used not only to verify or falsify existing models but also to study new for example new reaction mechanisms and to produce quantitative data.

Trimethylaluminum--water-process is perhaps the most studied ALD-process.
The process is used to grow aluminumoxide thin films.
Theoretical research of the system has been quite scarce.
Part of the previous research has focused on initial steps on the silicon dioxide surface and other on the follow-up reaction on the newly formed aluminumoxide surface.
The prior studies of the reactions on the alumina surface have based on cluster models or inaccurate surface models considering the process conditions.
In this work the previous studies have been repeated and new reaction mechanisms on a more realistic surface model are presented.
Abstract (fin):Alkujaan suomalaisperäinen ALD-prosessi (atomic layer deposition, atomikerroskasvatus) on erityisesti pienelektroniikassa tärkeä sovellus, jolla on mahdollista syntetisoida jopa vain muutaman atomin paksuisia ohutkalvoja.
Prosessilla valmistettavien atomikerrostumien paksuutta ja rakennetta on mahdollista kontrolloida hyvin tarkasti.
Ohutkalvoille on lukuisia käyttökohteita joista kaupallisesti tärkeimmät ovat puolijohdeteollisuudessa, esimerkiksi transistoreiden portti-oksidien valmistuksessa.

Laskennallinen mallintaminen on noussut luonnontieteissä tärkeäksi komponentiksi teoreettisen ja kokeellisen tutkimuksen rinnalle.
Kemiassa systeemejä voidaan mallintaa ab initio, alusta alkaen ilman varsinaista empiiristä tietoa systeemistä, käyttämällä kvanttimekaniikkaa.
Laskennallisella tutkimuksella voidaan paitsi verifioida tai falsifoida olemassa olevia malleja, myös tutkia esimerkiksi uusia reaktiomekanismeja ja tuottaa kvantitatiivista tietoa.

Trimetyylialumiini--vesi-prosessi on ehkä tutkituin ALD-prosessi.
Prosessilla kasvatetaan alumiinioksidiohutkalvoja.
Teoreettinen tarkastelu systeemistä on kuitenkin ollut melko vähäistä.
Osa tutkimuksista on pohjautunut alkuaskeleisiin piidioksidin pinnalla, osa vastaavasti jatkoreaktioihin muodostuneella alumiinioksidipinnalla.
Aikaisemmat tutkimukset kasvusta aluminalla ovat pohjautuneet klusterimalleihin tai prosessiolosuhteiden kannalta epärealistiseen kuvaukseen pinnasta.
Tässä työssä on toistettu aiemmin kirjallisuudessa esitetyt mallit prosessista ja esitetään reaktiomekanismit realistisemmalla alumiinioksidi-pintamallilla.
ED:2014-03-06
INSSI record number: 48752
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