Application of Molecular Dynamics Simulations to Plasma Etch Damage in Advanced Metal-Oxide-Semiconductor Field-Effect Transistors

Eriguchi, Koji

doi:10.5772/36394

Cited by 1 publication

(2 citation statements)

References 65 publications

(86 reference statements)

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“…The interaction of argon ions with oxygen-containing low- k films is intensively studied in the field of modern nanoelectronics where the sputtering process is simulated through the use of molecular dynamics methods. In most cases a repulsive Moliere potential function is used for the two-body interaction term occurring in Newton’s equations of motion . Use of such an approximate potential can only provide a very approximate description for the scattering process.…”

Section: Introductionmentioning

confidence: 99%

“…In most cases a repulsive Moliere potential function is used for the two-body interaction term occurring in Newton's equations of motion. 9 Use of such an approximate potential can only provide a very approximate description for the scattering process. The accurate Ar + −O interatomic potential we compute in this paper can be used as an improved approximation for the Ar + ion−bonded oxygen potential in such molecular dynamics calculations.…”

Section: Introductionmentioning

confidence: 99%

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Collision Cross Sections for O + Ar⁺ Collisions in the Energy Range 0.03–500 eV

Sycheva¹,

Balint‐Kurti

Palov³

2016

J. Phys. Chem. A

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The interatomic potentials of the a(2)Π and b(2)Π states of the OAr(+) molecule are calculated using the relativistic complete-active space Hartree-Fock method followed by a multireference configuration interaction calculation with an aug-cc-pwCVNZ-DK basis sets where N is 4 and 5. The calculations were followed by an extrapolation to the complete basis set limit. An avoided crossing between the two potential energy curves is found at an internuclear separation of 5.75 bohr (3.04 Å). As the transition probability between the curves is negligible in the relative collision energy range 0.03-500 eV of interest here, collisions on the lower adiabatic a(2)Π potential may be treated without reference to the upper state. For low energies and orbital angular momentum quantum numbers, the one-dimensional radial Schrödinger equation is solved numerically using a Numerov algorithm method to determine the phase shift. The semiclassical JWKB approximation was employed for relative energies greater than 5 eV and orbital angular quantum numbers higher than 500. Differential, integral, transport (diffusion), and viscosity cross sections for elastic collisions of oxygen atoms with argon ions are calculated for the first time for the range of relative collision energies studied. The calculated cross sections are expected to be of utility in the fields of nanotechnology and arc welding. The combination of an Ar(+)((2)P) ion and a O((3)P) atom gives rise to a total of 12 different molecular electronic states that are all coupled by spin-orbit interactions. Potential energy curves for all 12 states are computed at the complete active space self-consistent field (CASSCF) level and scattering calculations performed. The results are compared with those obtained using just the lowest potential energy curve.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%