Pamungkas, Mauludi Ariesto Joe, Minwoong Kim, Byung-Hyun Lee, Kwang-Ryeol 2024-01-20T16:30:35Z 2024-01-20T16:30:35Z 2021-09-05 2011-09-01 0021-8979 https://pubs.kist.re.kr/handle/201004/129996 Initial stage of oxidation of Si (100) surface by O-2 molecules was investigated in atomic scale by molecular dynamics (MD) simulation at 300 K and 1200 K without external constraint on the oxygen molecules. A reactive force field was used for the simulation to handle charge variation as well as breaking and forming of the chemical bonds associated with the oxidation reaction. Results of the present simulation are in good agreement with previous first principle calculations and experimental observations: the oxygen molecules spontaneously dissociated on the Si (100) surface and reacted with Si first layer without energy barrier. The simulation also exhibited that the reacted oxygen preferentially located in the back bonds of the surface dimer. Consecutive oxidation simulation with 300 O-2 molecules showed that the diffusion of oxygen atom into the subsurface of clean Si surface can occur during very short time of the present oxidation simulation. The present MD simulation also revealed that the oxidation at 300 K results in more stoichiometric oxide layer than that at 1200 K. (C) 2011 American Institute of Physics. [doi:10.1063/1.3632968] English AMER INST PHYSICS CORE-LEVEL SHIFTS SCANNING-TUNNELING-MICROSCOPY SI(001) SURFACE INITIAL OXIDATION ELECTRONIC-STRUCTURES INTERFACE STRUCTURE OXYGEN-ADSORPTION SIO2/SI INTERFACE SILICON SI(100) Reactive molecular dynamics simulation of early stage of dry oxidation of Si (100) surface Article 10.1063/1.3632968 1 JOURNAL OF APPLIED PHYSICS, v.110, no.5 JOURNAL OF APPLIED PHYSICS 110 5 scie scopus 000294968600052 2-s2.0-80052955940 Physics, Applied Physics Article CORE-LEVEL SHIFTS SCANNING-TUNNELING-MICROSCOPY SI(001) SURFACE INITIAL OXIDATION ELECTRONIC-STRUCTURES INTERFACE STRUCTURE OXYGEN-ADSORPTION SIO2/SI INTERFACE SILICON SI(100) Si oxidation MD simulation Reactive Force Field