Formation of interstitial carbon–interstitial oxygen complexes in silicon: Local vibrational mode spectroscopy and density functional theory

2008 ◽  
Vol 78 (15) ◽  
Author(s):  
L. I. Khirunenko ◽  
M. G. Sosnin ◽  
Yu. V. Pomozov ◽  
L. I. Murin ◽  
V. P. Markevich ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Mode ◽  
Interstitial Oxygen ◽  
Functional Theory ◽  
Interstitial Carbon ◽  
Local Vibrational Mode ◽  
Carbon Interstitial ◽  
Mode Spectroscopy ◽  
Oxygen Complexes

scholarly journals Density Functional Theory Study on Anisotropic Arrangement of Interstitial Oxygen Atoms at (001) Interface of Oxide Precipitates in Si Crystal

2021 ◽  
Author(s):  
Hiroki Nagakura ◽  
Koji Sueoka ◽  
Eiji Kamiyama
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Interface Layer ◽  
Interfacial Structure ◽  
Interstitial Oxygen ◽  
Multiple Series ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Stability ◽  
Oxide Precipitate

Abstract The stability of the anisotropic oxygen (O) arrangement at the (001) interface of oxide precipitate (OP) in a Si crystal was analyzed by the density functional theory to understand the OP/Si interfacial structure and the gettering mechanism at the interface at an atomic level. In contrast to the case of the Si bulk, the O atoms align in one Si-Si zig-zag bond to some extent, then start to occupy other Si-Si bonds. After the O atoms are arranged in multiple series in the first interface layer to some extent, those in the second layer become more stable. This trend was confirmed for the second and third layers. The results support the existence of an experimentally observed transition layer with a composition of SiOx (x < 2) at the interface [Kissinger et al., ECS J. Solid State Sci. Technol., 9, 064002 (2020)]. Furthermore, several O alignments at the interface drastically reduce the formation energy of Si vacancies. The vacancies at the OP/Si interface were found to be effective gettering sites for Cu while the dangling bond was found to be an effective gettering site for Ni with a binding energy exceeding 1 eV.

scholarly journals The Interstitial Carbon–Dioxygen Center in Irradiated Silicon

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1005
Author(s):  
Marianna S. Potsidi ◽  
Navaratnarajah Kuganathan ◽  
Stavros-Richard G. Christopoulos ◽  
Alexander Chroneos ◽  
Theoharis Angeletos ◽  
...  
Keyword(s):  
Density Functional ◽  
Dipole Interaction ◽  
Energy Structure ◽  
Potential Candidate ◽  
Interstitial Oxygen ◽  
Local Vibrational Mode ◽  
Ir Studies ◽  
Oxygen Interstitial ◽  
A Value ◽  
Carbon Interstitial

We investigated, experimentally as well as theoretically, defect structures in electron irradiated Czochralski-grown silicon (Cz-Si) containing carbon. Infrared spectroscopy (IR) studies observed a band at 1020 cm−1 arisen in the spectra around 300 °C. Its growth occurs concomitantly with the decay out of the well-known vacancy-oxygen (VO) defect, with a Local Vibrational Mode (LVM) at 830 cm−1 and carbon interstitial-oxygen interstitial (CiOi) defect with a LVM at 862 cm−1, in silicon (Si). The main purpose of this work is to establish the origin of the 1020 cm−1 band. One potential candidate is the carbon interstitial-dioxygen (CiO2i) defect since it is expected to form upon annealing out of the CiOi pair. To this end, systematic density functional theory (DFT) calculations were used to predict the lowest energy structure of the (CiO2i) defect in Si. Thereafter, we employed the dipole–dipole interaction method to calculate the vibrational frequencies of the structure. We found that CiO2i defect has an LVM at ~1006 cm−1, a value very close to our experimental one. The analysis and study of the results lead us to tentatively correlate the 1020 cm−1 band with the CiO2i defect.

scholarly journals Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

2020 ◽  
Vol 22 (22) ◽  
pp. 12785-12793 ◽  
Author(s):  
Kai Zhong ◽  
Chun-Chieh Yu ◽  
Mayank Dodia ◽  
Mischa Bonn ◽  
Yuki Nagata ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Vibrational Mode ◽  
Mode Frequency ◽  
Functional Theory ◽  
Correction Scheme ◽  
Frequency Correction ◽  
Bending Modes ◽  
Dynamics Simulations

We develop a frequency correction scheme for the stretch and bending modes of liquid water, which substantially improves the prediction of the vibrational spectra.

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