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Potential Energy Surfaces and Stability of O in Elemental and Compound Semiconductors

Published online by Cambridge University Press:  25 February 2011

S. K. Estreicher ,
M. A. Roberson ,
C. H. Chu  and
J. Solinsky
S. K. Estreicher
Affiliation:
Physics Department, Texas Tech University, Lubbock, TX 79409–1051.
M. A. Roberson
Affiliation:
Physics Department, Texas Tech University, Lubbock, TX 79409–1051.
C. H. Chu
Affiliation:
Physics Department, Texas Tech University, Lubbock, TX 79409–1051.
J. Solinsky
Affiliation:
Physics Department, Texas Tech University, Lubbock, TX 79409–1051.
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Abstract

Potential energy surfaces and electronic structures of interstial oxygen (Oi) in cubic C, Si, AIP, SiC, and BN have been calculated. The equilibrium site is a bent-bridged bond. In compound semiconductors, Oi has a larger degree of bonding with the most electronegative of the host atoms (P, C, or N) than with the least electronegative one. In addition to the barrier for rotation of O, about the < 111 > axis, which does not involve breaking a bond, we calculated the barriers for migration between adjacent bond-centered sites. There are two such barriers in compound semiconductors. In order to estimate the relative stability of Oi in the various hosts, we calculated the energies involved in inserting O2 into the lattice and dissociating it into two isolated Oi's.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 242: Symposium G – Wide Band-Gap Semiconductors , 1992 , 361
Copyright
Copyright © Materials Research Society 1992

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References

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