Search results for: A. M. Gsiea

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, p-Type, ZnO.

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

Abstract:

We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: Density functional theory, nitrogen, p-type, ZnO.

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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, Native, n-Type, ZnO.

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