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2006
DOI: 10.1063/1.2259792
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Interfacial oxide growth at silicon∕high-k oxide interfaces: First principles modeling of the Si–HfO2 interface

Abstract: We have performed first principles calculations to investigate the structure and electronic properties of several different Si-HfO x interfaces. The atomic structure has been obtained by growing HfO x layer by layer on top of the Si͑100͒ surface and repeatedly annealing the structure using ab initio molecular dynamics. The interfaces are characterized via their geometric and electronic properties, and also using electron transport calculations implementing a finite element based Green's function method. We fin… Show more

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Cited by 53 publications
(24 citation statements)
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“…7 Moreover, HfO 2 , as most of the high-k materials, when deposited in direct contact with Si an interfacial layer ͑few nanometers thick͒ is formed. 8 We have confirmed, in an earlier work, the formation of silicon oxide ͑SiO x ͒ as interfacial layer when depositing HfO 2 directly on Si. 9 Because of the noncontrolled nature of the silicon dioxide layer, the interfacial state density ͑D it ͒ and leakage current can increase.…”
Section: Effect Of Interlayer Trapping and Detrapping On The Determinsupporting
confidence: 74%
“…7 Moreover, HfO 2 , as most of the high-k materials, when deposited in direct contact with Si an interfacial layer ͑few nanometers thick͒ is formed. 8 We have confirmed, in an earlier work, the formation of silicon oxide ͑SiO x ͒ as interfacial layer when depositing HfO 2 directly on Si. 9 Because of the noncontrolled nature of the silicon dioxide layer, the interfacial state density ͑D it ͒ and leakage current can increase.…”
Section: Effect Of Interlayer Trapping and Detrapping On The Determinsupporting
confidence: 74%
“…6 Moreover, as most of the high-k materials, when deposited in direct contact with Si an interfacial layer ͑few nanometers thick͒ is formed. 7 We have confirmed, in an earlier work, the formation of silicon oxide ͑SiO x ͒ as interfacial layer when depositing HfO 2 on Si. 8 This noncontrolled interfacial layer can increase interfacial state density D it and leakage current.…”
Section: Introductionsupporting
confidence: 75%
“…33 When the density of the dangling bonds in the film is large, Hf can diffuse toward the Si and react with oxygen at the substrate interface. 34,35 The embedded nc-CdSe probably forms an interface layer with ZrHfO, which contains the Cd-Hf or Se-Hf bond just like the Pt-Hf bond formation in the TiN/Pt/HfO 2 /Si structure. 36 There are less Hf dangling bonds in the bulk ZrHfO film to diffuse to the interface layer, which is the cause of the formation of the SiO 2 -like HfSiO x group.…”
Section: Methodsmentioning
confidence: 99%