Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface

Pamungkas, Mauludi Ariesto; Joe, Minwoong; Kim, Byung‐Hyun; Lee, Kwang-Ryeol

doi:10.1063/1.3632968

Cited by 27 publications

(18 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…We carried out MD simulations of dry oxidation on a single crystal Si(100) surface using the reactive force field (ReaxFF) proposed by van Duin et al 9 The ReaxFF for Si-O system used in this study was rigorously benchmarked in the previous work. 10 The size of the Si(100) substrate was 15.47 Â 15.47 Â 47.86 Å 3 . Periodic boundary conditions were applied in both the x and y directions.…”

Section: A MD Simulationsmentioning

confidence: 99%

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach

Kim

Park

et al. 2013

Journal of Applied Physics

Self Cite

View full text Add to dashboard Cite

A multi-scale approach connecting the atomistic process simulations to the device-level simulations has been applied to the Si(100)/SiO 2 interface system. The oxidation of Si(100) surface was simulated by the atomic level molecular dynamics, the electronic structure of the resultant Si/suboxide/SiO 2 interface was then obtained by the first-principles calculations, and finally, the leakage currents through the SiO 2 gate dielectric were evaluated, with the obtained interface model, by the non-equilibrium Green's function method. We have found that the suboxide layers play a significant role for the electronic properties of the interface system and hence the leakage currents through the gate dielectric. V C 2013 American Institute of Physics.

show abstract

Section: A MD Simulationsmentioning

confidence: 99%

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach

Kim

Park

et al. 2013

Journal of Applied Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…Rather a suboxide forms initially before gradually transforming to the dioxide phase [31][32][33]. Thus, there exists a transition layer with finite thickness between the unreacted silicon and fully reacted oxide, in which silicon exists in various oxidation states, i.e., Si + , Si 2+ , and Si 3+ [32]. This transition layer normally exhibits a high stress level due to stepwise chemical reactions and is expected to affect nanostructure-oxidation of other materials exhibiting suboxide formation, including tungsten nanowires (W NWs) and other transition metal nanostructures [34].…”

mentioning

confidence: 99%

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Liu

Jin

et al. 2016

Theoretical and Applied Mechanics Letters

View full text Add to dashboard Cite

h i g h l i g h t s• A new diffusion-controlled kinetic model for nanowire oxidation is developed. • A finite reactive region is included to account for oxidation stress and suboxide formation.• Self-limiting nanowire oxidation and its curvature/temperature dependence are predicted. • Results are consistent with observed oxidation behavior of silicon (Si) and tungsten (W) nanowires. a b s t r a c tSelf-limiting oxidation of nanowires has been previously described as a reaction-or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a two-dimensional cylindrical kinetics model is developed for the oxidation of silicon nanowires and is extended for tungsten. In the model, diffusivity is affected by the expansive oxidation reaction induced stress. The dependency of the oxidation upon curvature and temperature is modeled. Good agreement between the model predictions and available experimental data is obtained. The developed model serves to quantify the oxidation in two-dimensional nanostructures and is expected to facilitate their fabrication via thermal oxidation techniques.

show abstract

“…The oxygen atom was incorporated into the back bonds of the dimer, similar to the Si surface oxidation. 29 In contrast, the N atom stayed on the surface during the present simulation period of 20 ps. Figure 4 shows the statistical analysis of the final configuration of NO molecules after 20 ps of simulation.…”

Section: Resultsmentioning

confidence: 71%

“…Figure 8 shows the uptake behavior of N and O atoms into the Si(001) substrate, obtained by simulating consecutive NO reactions at various temperatures from 300 K to 1000 K. The NO incorporation into Si results in an amorphous Si oxynitride layer, as in the oxidation process of Si. 29 The dashed line in Fig. 8 indicates the cumulative number of NO molecules supplied for the simulation (50 molecules per ns).…”

Section: Resultsmentioning

confidence: 99%

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

Cao

Srivastava

Choi

et al. 2016

Journal of Applied Physics

Self Cite

View full text Add to dashboard Cite

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition. V

show abstract

Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface

Cited by 27 publications

References 51 publications

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach

Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

Contact Info

Product

Resources

About