A. M. Gsiea

Publications

2 Native Point Defects in ZnO

Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, Ramadan. M. Al-habashi, K. M. Etmimi, Khaled. A. S. Marghani

Abstract:

Using first-principles methods based on density functional theory and pseudopotentials, we have performed a details study of native defects in ZnO. Native point defects are unlikely to be cause of the unintentional n-type conductivity. Oxygen vacancies, which considered most often been invoked as shallow donors, have high formation energies in n-type ZnO, in edition are a deep donors. Zinc interstitials are shallow donors, with high formation energies in n-type ZnO, and thus unlikely to be responsible on their own for unintentional n-type conductivity under equilibrium conditions, as well as Zn antisites which have higher formation energies than zinc interstitials. Zinc vacancies are deep acceptors with low formation energies for n-type and in which case they will not play role in p-type coductivity of ZnO. Oxygen interstitials are stable in the form of electrically inactive split interstitials as well as deep acceptors at the octahedral interstitial site under n-type conditions. Our results may provide a guide to experimental studies of point defects in ZnO.

Keywords: dft, ZnO, native, n-type

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1 Oxygen-Interstitials and Group-V Element Doping for p-Type ZnO

Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, K. M. Etmimi

Abstract:

In realizing devices using ZnO, a key challenge is the production of p-type material. Substitution of oxygen by a group-V impurity is thought to result in deep acceptor levels, but a candidate made up from a complex of a group-V impurity (P, As, Sb) on a Zn site coupled with two vacant Zn sites is widely viewed as a candidate. We show using density-functional simulations that in contrast to such a view, complexes involving oxygen interstitials are energetically more favorable, resulting in group-V impurities coordinated with four, five or six oxygen atoms.

Keywords: dft, oxygen, ZnO, p-type

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Abstracts

2 Computational Quantum Mechanics Study of Oxygen as Substitutional Atom in Diamond

Authors: K. M. Etmimi, A. A. Sghayer, A. M. Gsiea, A. M. Abutruma

Abstract:

Relatively few chemical species can be incorporated into diamond during CVD growth, and until recently the uptake of oxygen was thought to be low perhaps as a consequence of a short surface residence time. Within the literature, there is speculation regarding spectroscopic evidence for O in diamond, but no direct evidence. For example, the N3 and OK1 EPR centres have been tentatively assigned models made up from complexes of substitutional N and substitutional oxygen. In this study, we report density-functional calculations regarding the stability, electronic structures, geometry and hyperfine interaction of substitutional oxygen in diamond and show that the C2v, S=1 configuration very slightly lower in energy than the other configurations (C3v, Td, and C2v with S=0). The electronic structure of O in diamond generally gives rise to two defect-related energy states in the band gap one a non-degenerate a1 state lying near the middle of the energy gap and the other a threefold-degenerate t2 state located close to the conduction band edges. The anti-bonding a1 and t2 states will be occupied by one to three electrons for O+, O and O− respectively.

Keywords: Diamond, dft, oxygen, hyperfine

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1 Native Point Defects in ZnO

Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, Ramadan. M. Al-habashi, K. M. Etmimi, Khaled. A. S. Marghani

Abstract:

Using first-principles methods based on density functional theory and pseudopotentials, we have performed a details study of native defects in ZnO. Native point defects are unlikely to be cause of the unintentional n-type conductivity. Oxygen vacancies, which considered most often been invoked as shallow donors, have high formation energies in n-type ZnO, in edition are a deep donors. Zinc interstitials are shallow donors, with high formation energies in n-type ZnO, and thus unlikely to be responsible on their own for unintentional n-type conductivity under equilibrium conditions, as well as Zn antisites which have higher formation energies than zinc interstitials. Zinc vacancies are deep acceptors with low formation energies for n-type and in which case they will not play role in p-type coductivity of ZnO. Oxygen interstitials are stable in the form of electrically inactive split interstitials as well as deep acceptors at the octahedral interstitial site under n-type conditions. Our results may provide a guide to experimental studies of point defects in ZnO.

Keywords: dft, ZnO, native, n-type

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