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.
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.
Abstract: The paper presents the results of microhardness and
microstructure of low carbon steel surface melted using carbon
dioxide laser with a wavelength of 10.6μm and a maximum output
power of 2000W. The processing parameters such as the laser power,
and the scanning rate were investigated in this study. After surface
melting two distinct regions formed corresponding to the melted zone
MZ, and the heat affected zone HAZ. The laser melted region
displayed a cellular fine structures while the HAZ displayed
martensite or bainite structure. At different processing parameters,
the original microstructure of this steel (Ferrite+Pearlite) has been
transformed to new phases of martensitic and bainitic structures. The
fine structure and the high microhardness are evidence of the high
cooling rates which follow the laser melting. The melting pool and
the transformed microstructure in the laser surface melted region of
carbon steel showed clear dependence on laser power and scanning
rate.