Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule   during the Oxidation of Si(111) Surface

Yamada, Azusa; Endou, Akira; Takaba, Hiromitsu; Teraishi, Kazuo; Ammal, S. Salai Cheettu; Kubo, Momoji; Nakamura, Kazutaka G.; Kitajima, Masahiro; Miyamoto, Ayu

doi:10.1143/jjap.38.2434

Cited by 23 publications

(3 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A computational chemistry approach is very effective for ob- Tight binding molecular dynamics is another approach that can be used to analyze large complex models; it is faster than ab initio simulations. In this study, we performed a quantum chemical molecular dynamics simulation based on the extended Hückel approximation by using the Colors program [16][17][18][19][20][21].…”

Section: Methodsmentioning

confidence: 99%

Influence of Oxygen Composition and Carbon Impurity on Electronic Reliability of HfO2 Thin Films

Suzuki

Miura

2013

J. Comput. Chem. Jpn.

View full text Add to dashboard Cite

Highly reliable gate stack systems using a high-k dielectric thin film such as a hafnium dioxide film are indispensable for the development of ULSI (Ultra-Large-Scale Integration) devices. In this study, the degradation mechanisms of the electronic reliability of hafnium dioxide dielectric film caused by point defects such as oxygen vacancies and carbon interstitials was investigated by using quantum chemical molecular dynamics method. The magnitude of the band gap of the HfO 2-x , which is hafnium dioxide with oxygen vacancies, decreased drastically from 5.7 eV to about 1.0 eV due to the generation of donor states within the band gap of hafnium dioxide. When a carbon atom as the impurity was introduced in HfO 2 film, carbon impurity states (donor and acceptor) formed in the band gap of hafnium dioxide. The band gap calculated from the energy difference between the donor and acceptor decreases to 1.6 eV. The estimated changes of the magnitude of the band gap due to the point defects were validated by experiments using synchrotron radiation photoemission spectroscopy. We conclude therefore, it is very important to minimize point defects in the hafnium dioxide dielectric film in order to ensure the electronic performance and reliability of MOS transistors.

show abstract

Section: Methodsmentioning

confidence: 99%

Influence of Oxygen Composition and Carbon Impurity on Electronic Reliability of HfO2 Thin Films

Suzuki

Miura

2013

J. Comput. Chem. Jpn.

View full text Add to dashboard Cite

show abstract

“…Tight-binding quantum chemical molecular dynamics simulations were performed using the colors code [5]. The formalization of this program is based on the extended Hückel approximation.…”

Section: Methodsmentioning

confidence: 99%

Influence of Intrinsic Defects and Strain on Electronic Reliability of Gate Oxide films

2006

View full text Add to dashboard Cite

The effect of strain and intrinsic defects on both electronic and structural characteristics of HfO 2-x used for sub-100-nm semiconductor devices was analyzed by a quantum chemical molecular dynamics analysis. The magnitude of the band gap of HfO 2 decreases by about 10% under the applied strain. The stable crystallographic structure of the monoclinic HfO 2 changes to a cubic-like structure under the strain. The magnitude of the band gap of the HfO 2-x decreases drastically from 5.7 eV to about 1.0 eV due to the formation of an electronic state within the band gap when an oxygen vacancy is introduced to the perfect HfO 2 . In the HfO 2-x film, oxygen atoms near the oxygen vacancy can move drastically at temperatures higher than 800 K. Therefore, it is very important to control the chemical composition of the hafnium oxide film and to optimize the annealing condition to maintain both the high reliability and performance of the gate oxide film.

show abstract

“…Moreover, we have successfully applied it to processes such as the plasma oxidation process of the silicon surface, 9) the hydrogen migration process in the silicon, 10) the crystal growth process of GaN, 11) and Li ion diffusion in the LiMn 2 O 4 system. 12) However, the above program cannot be used to simulate the sliding process of the polishing particles, which is essential for the calculation of the CMP processes.…”

Section: Read Calculation Condition and Initializationmentioning

confidence: 99%

Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

Yokosuka

Kurokawa

Takami

et al. 2002

Jpn. J. Appl. Phys.

Self Cite

View full text Add to dashboard Cite

We developed a new accelerated quantum chemical molecular dynamics program called "Colors" which can simulate the chemical-mechanical polishing (CMP) processes. It is more than 5,000 times faster than the regular first-principles molecular dynamics program, since it is based on our original tight-binding theory. We employed a SiO 2 particle as a polishing material. Two types of silicon surfaces, clean Si(100) and H-terminated Si(100) 2 × 1, were modeled to clarify the effect of the Si surface structure on the dynamic behaviors of the CMP processes. We paid attention to the bond population of the silicon atom during the CMP processes. The bond population of the silicon atom was decreased by the CMP process on both surfaces, indicating that the electronic state of the silicon wafer became unstable due to the CMP process. It is an interesting finding that the hydrogen atoms were desorbed from the H-terminated Si(100) 2 × 1 surface. The results indicate that our new program can simulate both the chemical reactions and mechanical polishing processes. To the best of our knowledge, this is the first simulator of the CMP processes on the atomic and electronic levels.

show abstract

Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface

Cited by 23 publications

References 22 publications

Influence of Oxygen Composition and Carbon Impurity on Electronic Reliability of HfO2 Thin Films

Influence of Oxygen Composition and Carbon Impurity on Electronic Reliability of HfO2 Thin Films

Influence of Intrinsic Defects and Strain on Electronic Reliability of Gate Oxide films

Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

Contact Info

Product

Resources

About