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Ab initio Calculation on Atomic Structure and Charge Transfer of Silicon Oxycarbide (SiO x C y ) at the SiC/SiO 2 Interface
Author(s) -
Wang Qiang,
Pantano C.G.,
Annett J.F.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199912)216:2<909::aid-pssb909>3.0.co;2-z
Subject(s) - pseudopotential , ab initio , silicon , oxygen atom , materials science , carbon fibers , oxygen , charge (physics) , phase (matter) , electron , ab initio quantum chemistry methods , computational chemistry , atomic physics , crystallography , chemistry , molecule , optoelectronics , physics , organic chemistry , composite material , composite number , quantum mechanics
The atomic structure and structural stabilities of silicon oxycarbide SiO x C y phase formed at the SiC/SiO 2 interface were studied using ab initio pseudopotential method. The total energies and the cohesive energies of the SiO x C y at different composition: SiC, SiO 1/4 C 3/4 , SiO 1/2 C 1/2 , SiO 3/4 C 1/4 , SiO 2 , SiO 5/3 C 1/3 , SiO 4/3 C 2/3 , SiOC, SiO 2/3 C 4/3 and SiO 1/3 C 5/3 were calculated at zero temperature by relaxing the local atomic positions. The SiO x C y phase showed a structural preference to the SiC‐like structure when carbon/oxygen (C/O) composition ratio was greater than unity (i.e., y > x ), and to the SiO 2 ‐like structure when the ratio was less than unity (i.e., y < x ). The charge distribution on atoms (Si, C and O) were calculated and it was found that electrons were transferred from Si to C with less amount than to O.