Atomic layer deposition of copper – study through density functional theory

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dc.contributor.advisor Elliott, Simon D. en
dc.contributor.author Dey, Gangotri
dc.date.accessioned 2015-01-05T12:58:57Z
dc.date.available 2015-01-05T12:58:57Z
dc.date.issued 2014
dc.date.submitted 2014
dc.identifier.citation Dey, G. 2014. Atomic layer deposition of copper – study through density functional theory. PhD Thesis, University College Cork. en
dc.identifier.endpage 248
dc.identifier.uri http://hdl.handle.net/10468/1757
dc.description.abstract The wonder of the last century has been the rapid development in technology. One of the sectors that it has touched immensely is the electronic industry. There has been exponential development in the field and scientists are pushing new horizons. There is an increased dependence in technology for every individual from different strata in the society. Atomic Layer Deposition (ALD) is a unique technique for growing thin films. It is widely used in the semiconductor industry. Films as thin as few nanometers can be deposited using this technique. Although this process has been explored for a variety of oxides, sulphides and nitrides, a proper method for deposition of many metals is missing. Metals are often used in the semiconductor industry and hence are of significant importance. A deficiency in understanding the basic chemistry at the nanoscale for possible reactions has delayed the improvement in metal ALD. In this thesis, we study the intrinsic chemistry involved for Cu ALD. This work reports computational study using Density Functional Theory as implemented in TURBOMOLE program. Both the gas phase and surface reactions are studied in most of the cases. The merits and demerits of a promising transmetallation reaction have been evaluated at the beginning of the study. Further improvements in the structure of precursors and coreagent have been proposed. This has led to the proposal of metallocenes as co-reagents and Cu(I) carbene compounds as new set of precursors. A three step process for Cu ALD that generates ligand free Cu layer after every ALD pulse has also been studied. Although the chemistry has been studied under the umbrella of Cu ALD the basic principles hold true for ALD of other metals (e.g. Co, Ni, Fe ) and also for other branches of science like thin film deposition other than ALD, electrochemical reactions, etc. en
dc.description.sponsorship Science Foundation Ireland (Grant 09.IN1.I2628) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher University College Cork en
dc.rights © 2014, Gangotri Dey. en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/ en
dc.subject Copper ALD en
dc.subject Atomic layer deposition en
dc.subject Density functional theory en
dc.title Atomic layer deposition of copper – study through density functional theory en
dc.type Doctoral thesis en
dc.type.qualificationlevel Doctoral en
dc.type.qualificationname PhD (Science) en
dc.internal.availability Full text available en
dc.check.info No embargo required en
dc.description.version Accepted Version
dc.contributor.funder Science Foundation Ireland en
dc.description.status Not peer reviewed en
dc.internal.school Chemistry en
dc.internal.school Tyndall National Institute en
dc.check.type No Embargo Required
dc.check.reason No embargo required en
dc.check.opt-out Not applicable en
dc.thesis.opt-out true
dc.check.embargoformat Not applicable en
dc.internal.conferring Spring Conferring 2015


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© 2014, Gangotri Dey. Except where otherwise noted, this item's license is described as © 2014, Gangotri Dey.
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