Interstitial oxygen in elemental and compound semiconductors: fundamental properties and trends
M A Roberson; S K Estreicher; C H Chu; M A Roberson; Dept. of Phys., Texas Tech. Univ., Lubbock, TX, USA; S K Estreicher; Dept. of Phys., Texas Tech. Univ., Lubbock, TX, USA; C H Chu; Dept. of Phys., Texas Tech. Univ., Lubbock, TX, USA
Журнал:
Journal of Physics: Condensed Matter
Дата:
1993-11-29
Аннотация:
The equilibrium structure, electronic properties and potential energy surfaces of interstitial oxygen (O<sub>i</sub>) in c-C, Si, BP, AlP, c-SiC and c-BN are calculated in small and large molecular clusters. The theoretical level ranges from the 'approximate ab initio' Hartree-Fock method of partial retention of diatomic differential overlap to large-basis-set ab initio Hartree-Fock followed by second-order corrections for electron correlation (MP2). The equilibrium site is a puckered bridged bond in all hosts. In compound semiconductors, O<sub>i</sub> has a larger degree of bonding with the most electronegative of the two host atoms (P, C or N) than with the least electronegative one and puckers in a direction that maximizes the overlap with its second-nearest neighbour. The dipole moment of the defect and the barrier for reorientation of O<sub>i</sub> around and through the (111) axis are calculated. In order to estimate the relative stability of O<sub>i</sub> in the various hosts, we determine the energies involved in inserting molecular O<sub>2</sub> into the lattice and dissociating it into two isolated O<sub>i</sub>s. Finally, we calculate the barriers for migration of O<sub>i</sub> between adjacent equilibrium sites. There are two such barriers in compound semiconductors. Whenever possible, we correlate the properties of O<sub>i</sub> with various properties of the host, such as its and length and its ionic character, in order to gain predictive insight into the fundamental properties of interstitial oxygen in semiconductors.
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