Thermally Activated Reactions of Phenol at the Ge(100)-2 × 1 Surface

Shong, Bonggeun; Ansari, Abu Saad; Bent, Stacey F.

doi:10.1021/acs.jpcc.0c06314

Cited by 11 publications

(3 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The substrate surface was modeled as a single-dimer Si(100) cluster (Si 9 H 12 ), with hydrogen atoms terminating the cluster to prevent physical distortions. 27 adsorbed on the (100) dimer so that two OH * or NH 2 * moieties were bonded with the Si(100) cluster. The use of a cluster model enabled the in-depth exploration of localized reaction energetics.…”

Section: Computational Detailsmentioning

confidence: 99%

Thermal atomic layer deposition of aluminum oxide, nitride, and oxynitride: A mechanistic investigation

Aqueel Ahmed,

Hafiyyan,

Nurhidayati

et al. 2024

AIP Advances

Self Cite

View full text Add to dashboard Cite

Atomic layer deposition (ALD) has been proven to be a versatile method for the deposition of thin films of various materials. It yields films with exceptional conformality and allows tunable film compositions with control of film thickness at the atomic level. Thin films of Al oxide, nitride, and oxynitride are deposited via ALD using Al(CH3)3 (TMA)/AlCl3 with H2O/NH3. Herein, surface chemical reactions are examined using density functional theory calculations to elucidate the adsorption, oxidation, and nitridation of precursors [TMA and AlCl3] as well as the mechanism controlling the composition of Al oxynitride thin films obtained through ALD. The hydrogen-terminated substrate surface is transformed into a CH3/Cl-terminated surface after the reaction with the TMA/AlCl3 precursors. The molecular adsorption of TMA occurs through a spontaneous reaction, whereas that of AlCl3 requires a slight energy input. Although the adsorption energy of AlCl3 is higher than that of TMA, the activation energy and energy change of AlCl3 adsorption are higher and lower than those of TMA, respectively; furthermore, the use of AlCl3 results in the generation of a corrosive by-product (HCl). A similar tendency is observed in the second ALD half reaction, which is oxidation. Nitride formation is endothermic for molecularly adsorbed AlCl3 but exothermic for TMA. Furthermore, the investigation of the exchange reactions between surface moieties and excess gaseous reactants reveals a preference for the substitution of N by O, which is attributed to differences in bond energies between the surface moieties and the surface metal atom, as well as between H2O and NH3.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

Thermal atomic layer deposition of aluminum oxide, nitride, and oxynitride: A mechanistic investigation

Aqueel Ahmed,

Hafiyyan,

Nurhidayati

et al. 2024

AIP Advances

Self Cite

View full text Add to dashboard Cite

show abstract

“…The correlation between the energy level of the transition state and the change in the adsorption product with temperature has been reported previously. [40][41][42] Thus, OH-perp contributes to the adsorption structures as in methyl alcohol on germanium (100), 32 and the adsorption products of ethyl alcohol on germanium (100) will be either OH-para or OH-perp at room temperature.…”

Section: Kinetic Effectsmentioning

confidence: 99%

Theoretical study of ethyl alcohol adsorbed on a germanium (100) surface

Lee

Bae

Kim

2021

Bulletin Korean Chem Soc

View full text Add to dashboard Cite

The chemical reaction of ethyl alcohol on a germanium surface was investigated through density functional theory analysis. The most stable product containing the HO Ge Ge CH 2 CH 3 linkage was formed via OC-dissociative adsorption. Kinetic studies revealed that the OH-dissociative reaction pathways have relatively low activation barriers and may, respectively, occur at room temperature. Configurationally, the oxygen atom of the ethoxy fragment was bonded to the germanium atom, and the ethyl group was oriented either perpendicular or parallel to the germanium surface. The two configurations had similar adsorption energies and activation barriers. Further reaction of the dissociated hydrogen with a nearby electron-rich germanium atom passivated the dangling bond. Theoretical scanning tunneling microscopy images simulated based on the OH-dissociative adsorption revealed a better agreement with the experimentally observed adsorption features than those of other possible structures.

show abstract

“…Of late, there has been a resurgence in the research interest in the Ge(100) surface because it exhibits several attractive properties such as a narrow bandgap, high electron/hole mobility, and a lower dopant activation temperature than that of the Si(100) surface 19 – 22 . In other words, the Ge(100) surface can be used as a transistor material with properties better than those of Si(100) for improving device performance 23 .…”

Section: Introductionmentioning

confidence: 99%

Adsorption behavior of furan at Ge(100) surface

Nam

Lee

Kim

et al. 2023

Sci Rep

View full text Add to dashboard Cite

The adsorption behavior of furan on the Ge(100) surface was studied using a combination of high-resolution photoemission spectroscopy (HRPES) and density functional theory (DFT) calculations. We identified the two adsorption species produced by the [4 + 2] cycloaddition and deoxygenation reactions of furan with the Ge(100) surface in a ratio of approximately 76:24 at the surveyed coverages, via an analysis of the binding energies and relative area proportions of all the peaks in the C 1s and O 1s core-level spectra. The DFT simulation results revealed that the [4 + 2] cycloaddition and deoxygenation adducts are thermodynamically preferred by the reaction of furan with the Ge(100) surface compared with others, which is consistent with the HRPES results. The findings will further our understanding of the surface reactions of five-membered heterocyclic molecules.

show abstract

Thermally Activated Reactions of Phenol at the Ge(100)-2 × 1 Surface

Cited by 11 publications

References 31 publications

Thermal atomic layer deposition of aluminum oxide, nitride, and oxynitride: A mechanistic investigation

Thermal atomic layer deposition of aluminum oxide, nitride, and oxynitride: A mechanistic investigation

Theoretical study of ethyl alcohol adsorbed on a germanium (100) surface

Adsorption behavior of furan at Ge(100) surface

Contact Info

Product

Resources

About