Electronic Properties of Disilane: An ab initio Calculation

Romero, Aldo H.; Kiwi, Miguel; Ramírez, Raúl Madrid

doi:10.1002/1521-3951(200204)230:2<391::aid-pssb391>3.0.co;2-m

Cited by 7 publications

(2 citation statements)

References 14 publications

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“…The structural, bonding, and vibrational properties of some related species, such as silane and germane, have been previously studied using a range of theoretical methods. − Disilane and digermane have also been explored, but to lesser extent. Leszczynski et al and Urban et al studied H 3 GeSiH 3 , using a hybrid density functional theory (DFT) based on the B3LYP exchange and correlation energy functional.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Ritter

Chizmeshya

et al. 2005

J. Am. Chem. Soc.

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The synthesis of the entire silyl-germyl sequence of molecules (H(3)Ge)(x)SiH(4)(-)(x) (x = 1-4) has been demonstrated. These include the previously unknown (H(3)Ge)(2)SiH(2), (H(3)Ge)(3)SiH, and (H(3)Ge)(4)Si species as well as the H(3)GeSiH(3) analogue which is obtained in practical high-purity yields as a viable alternative to disilane and digermane for semiconductor applications. The molecules are characterized by FTIR, multinuclear NMR, mass spectrometry, and Rutherford backscattering. The structural, thermochemical, and vibrational properties are studied using density functional theory. A detailed comparison of the experimental and theoretical data is used to corroborate the synthesis of specific molecular structures. The (H(3)Ge)(x)SiH(4)(-)(x) family of compounds described here is not only of intrinsic molecular interest but also provides a unique route to a new class of Si-based semiconductors including epitaxial layers and coherent islands (quantum dots), with Ge-rich stoichiometries SiGe, SiGe(2), SiGe(3), and SiGe(4) reflecting the Si/Ge content of the corresponding precursor. The layers grow directly on Si(100) at unprecedented low temperatures of 300-450 degrees C and display homogeneous compositional and strain profiles, low threading defect densities, and atomically planar surfaces circumventing entirely the need for conventional graded compositions or lift-off technologies. The activation energies of all Si-Ge hydride reactions on Si(100) (E(a) approximately 1.5-2.0 eV) indicate high reactivity profiles with respect to H(2) desorption, consistent with the low growth temperatures of the films. The quantum dots are obtained exclusively at higher temperatures (T > 500 degrees C) and represent a new family of Ge-rich compositions with narrow size distribution, defect-free microstructures, and homogeneous, precisely tuned elemental content at the atomic level.

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Section: Resultsmentioning

confidence: 99%

Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Ritter

Chizmeshya

et al. 2005

J. Am. Chem. Soc.

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“…H atoms were used to saturate dangling bonds in the topmost oxygen of the oxide layer and bottommost Si atoms of the slab, as is common practice. 20 Initial interatomic distances were set at typical values from our own DFT-calculated reference values and from those found in other theoretical and experimental bulk and interfacial reference systems of silicon, [31][32][33]36 silica, 32,33,36,37 hafnon ͑zircon͒, 27,34,35,37 SiH 4 , 38,39 and H 2 O. 40 ͑Use of zircon data for hafnon is valid due to the almost identical properties of the zirconium and hafnium compounds.…”

Section: A Generating Models Of Interfacial Systemsmentioning

confidence: 99%

Atomic scale model interfaces between high-khafnium silicates and silicon

Monaghan¹,

Greer²,

Elliott³

2007

Phys. Rev. B

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Hafnium silicates ͑Hf y Si 1−y O 2 ͒ are being considered as high-k gate dielectrics in field-effect transistors as a compromise between high permittivity and thermal stability on silicon during complementary metal-oxidesemiconductor processing. Using hafnon ͑HfSiO 4 ͒ as a prototypical hafnium silicate, we have explored model abrupt interfaces at the atomic scale, employing various hafnon surfaces on Si͑100͒ and Si͑110͒ via a silicon suboxide interfacial layer. Relative stabilities are computed using molecular dynamics and geometry optimization at the density-functional theory level. The immiscibility of HfO 2 and SiO 2 means that the interface is intrinsically metastable, so that we predict a poor-quality interface under oxygen-poor conditions. On the other hand, the interface is stabilized under oxidizing conditions, leading eventually to the growth of the interfacial layer into the Si substrate. We find evidence that Si͑110͒ resists oxidation more than Si͑100͒. Structural features such as Hf−O−Si and Si−O−Si bridges are found to be common to all defect-free interfaces under all conditions. 4 Å is the minimum thickness of the defect-free suboxide interfacial layer.

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Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues

et al. 2012

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Electronic Properties of Disilane: An ab initio Calculation

Cited by 7 publications

References 14 publications

Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Atomic scale model interfaces between high-khafnium silicates and silicon

Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues

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Electronic Properties of Disilane: An ab initio Calculation

Cited by 7 publications

References 14 publications

Synthesis and Fundamental Studies of (H3Ge)xSiH4-x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Synthesis and Fundamental Studies of (H3Ge)xSiH4-x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Atomic scale model interfaces between high-khafnium silicates and silicon

Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues

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Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si

Synthesis and Fundamental Studies of (H₃Ge)_xSiH₄_-_x Molecules: Precursors to Semiconductor Hetero- and Nanostructures on Si