Ag-induced Si(100) reconstruction: Si(100)-(2<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msqrt><mml:mn>2</mml:mn></mml:msqrt><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:msqrt><mml:mn>2</mml:mn></mml:msqrt></mml:mrow></mml:math>)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>R</mml:mi></mml:math>45<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mrow /><mml:mo>∘</mml:mo></mml:msup></mml:math>

Zhang, Xuefu; Cai, Y.; Chen, Feng; Kong, Huihui; Ouyang, Hongping; Liu, Shuyi; Liu, Xiaoqing; Wang, Li

doi:10.1103/physrevb.84.153411

Cited by 3 publications

(3 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Much of this work has been focused on the Ag/Si(111) system, with the √3 × √3 surface reconstruction having been studied in particular detail. − Much less work has been done for Ag on the more technologically significant Si(001) surface. In the Ag/Si(001) system, many ordered reconstructions (3 × 2, 6 × 2, and 2√2 × 2√2) have been observed by growing Ag at elevated temperatures. ,,,− However, at room temperature (RT), only two ordered phases, 2 × 1 and 2 × 2, are known to form on Si(001), with the 2 × 1 phase being a disordered version of the 2 × 2 structure. What makes it possible for ordering to occur at RT is that the adsorbed species interacts weakly with the substrate and does not disrupt the substrate surface structure.…”

mentioning

confidence: 99%

Identification of Tetramers in Silver Films Grown on the Si(001) Surface at Room Temperature

Huang

Huxter

Singh

et al. 2018

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

We describe the atomic structure of the silver film grown on Si(001) at room temperature, as studied by low-temperature scanning tunneling microscopy and density functional theory. Experiment and theory agree on a film structure in which Ag tetramers are identified for the first time. Ag tetramers are found to be adsorbed exclusively at the trough between two Si rows, interacting with four adjacent Si dimers via covalent bonding. Consequently, the π bonds of the Si dimers underneath the silver film are eliminated.

show abstract

mentioning

confidence: 99%

Identification of Tetramers in Silver Films Grown on the Si(001) Surface at Room Temperature

Huang

Huxter

Singh

et al. 2018

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

“…For instance, this lack of understanding is as fundamental as identifying the atomic Ag film structure on Si(001) at room temperature (RT). This problem persists despite numerous RT scanning tunneling microscopy (STM) studies. − Unlike the intermixed reconstructions of Ag/Si(001) at elevated temperatures, ,,,− it is established that Ag deposition at RT leaves the elements separated. The first atomic layer of Ag typically grows as 2D patches with 1 monolayer (ML) of Ag atom density, i.e., one silver atom per underlying Si substrate atom (1 ML = 6.78 × 10 14 atoms/cm 2 ).…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, the p(2 × 2) reconstruction is not the ground state of the Si(001) surfacethe c(4 × 2) reconstruction has a slightly lower energy, and therefore, those Ag adsorption energies are possibly inaccurate due to different surface reconstructions. Other modeling studies of Ag on Si(001) have either studied flat Si dimers, an ideal Si(001) surface, or a different surface reconstruction ,,− and therefore do not represent the type of Ag–Si interaction expected when Ag is deposited on RT Si(001).…”

Section: Introductionmentioning

confidence: 99%

How Silver Grows on the Silicon (001) Surface: A Theoretical and Experimental Investigation

Huxter

Huang

Nogami

et al. 2018

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

When a silver film is grown on the Si(001) surface at room temperature, it forms a monolayer density film with a (2 × 2) periodicity. Previous models of this (2 × 2) surface, simulated by density functional theory (DFT), are found to be inconsistent with experimental observations. The DFT simulations provide evidence that a new model, the square tetramer model, describes the structure of the observed (2 × 2)-Ag phase and is fully consistent with scanning tunneling microscopy data. Theoretical evidence of a covalent bond shared between the Ag and Si is found that matches previous experiments. Interestingly, the simulations also show that the stoichiometry between Si and Ag changes with metal coverage as adsorbate−adsorbate and adsorbate−substrate interactions balance out. At low coverages, when individual Ag adatoms interact solely with Si, a two-to-one Si−Ag−Si interaction scheme is energetically preferred. At 1 monolayer, when Ag−Ag interactions must be considered, a one-to-one Si− Ag interaction scheme is preferred, as it maximizes Ag−Ag interactions.

show abstract

A density functional theory study on the passivation mechanisms of hydrogenated Si/Al2O3 interfaces

Colonna

Kühnhold-Pospischil

Elsässer

2020

Journal of Applied Physics

View full text Add to dashboard Cite

Amorphous aluminum oxide (Al2O3) films are known to provide a high-quality passivation on silicon (Si) surfaces which can result in an enhanced efficiency of Si-based solar cells. After deposition of Al2O3 on Si, a certain temperature treatment is needed to activate the highest surface passivation quality. When the applied temperature is exceeded by a certain level, the passivation quality degrades. This behavior is well known in the production of Si-based solar cells. In order to further elucidate the microscopic origin of passivation mechanisms and its interplay with thermal treatments, we investigate four different atomistic Si/Al2O3 interface models by means of density functional theory simulations. As interfacial hydrogen (H) is deemed to play a key role in Si/Al2O3 surface passivation mechanisms and its amount changes during thermal treatments, two of these models contain hydrogen in different amounts; the other two do not contain any hydrogen. The simulations show that both chemical passivation and field-effect passivation depend on the relative amount of hydrogen via partially competing mechanisms. The obtained results provide novel insights into the passivation mechanisms of Si/Al2O3 interfaces. The results are qualitatively compared to the thermally induced activation and degradation of the Si(100)/Al2O3 surface passivation known from experiments.

show abstract

Ag-induced Si(100) reconstruction: Si(100)-(22×22)R45∘

Cited by 3 publications

References 28 publications

Identification of Tetramers in Silver Films Grown on the Si(001) Surface at Room Temperature

Identification of Tetramers in Silver Films Grown on the Si(001) Surface at Room Temperature

How Silver Grows on the Silicon (001) Surface: A Theoretical and Experimental Investigation

A density functional theory study on the passivation mechanisms of hydrogenated Si/Al2O3 interfaces

Contact Info

Product

Resources

About