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A nonradiative recombination channel is proposed, which does not vanish at low temperatures. Defect-mediated nonradiative recombination, known as Shockley-Read-Hall (SRH) recombination, is reformulated to accommodate Coulomb attraction between the charged deep defect and the approaching free carrier. It is demonstrated that this effect may cause a considerable increase in the carrier velocity approaching the recombination center. The effect considerably increases the carrier capture rates. It is demonstrated that, in a typical semiconductor device or semiconductor medium, the SRH recombination rate at low temperatures is much higher and cannot be neglected. This effect renders invalid the standard procedure of estimating the radiative recombination rate by measuring the light output in cryogenic temperatures, as a significant nonradiative recombination channel is still present. We also show that SRH is more effective in the case of low-doped semiconductors, as effective screening by mobile carrier density could reduce the effect.

Extensive ab initio density functional theory molecular dynamics calculations were used to evaluate stability conditions for relevant phases of InN. In particular, the p-T conditions of the thermal decomposition of InN and pressure-induced wurtzite-rocksalt solid-solid phase transition were established. The comparison of the simulation results with the available experimental data allowed for a critical evaluation of the capabilities and limitations of the proposed simulation method. It is shown that ab initio molecular dynamics can be used as an efficient tool for simulations of phase transformations of InN, including solid-solid structural transition and thermal decomposition with formation of N 2 molecules. It is of high interest, because InN is an important component of epitaxial quantum structures, but it has not been obtained as a bulk single crystal. This makes it difficult to determine its basic physical properties to develop new applications.

Polarization doping in a GaN-InN system with a graded composition layer was studied using ab initio simulations. The electric charge volume density in the graded concentration part was determined by spatial potential dependence. The emerging graded polarization charge was determined to show that it could be obtained from a polarization difference and the concentration slope. It was shown that the GaN-InN polarization difference is changed by piezoelectric effects. The polarization difference is in agreement with the earlier obtained data despite the relatively narrow bandgap for the simulated system. The hole generation may be applied in the design of blue and green laser and light-emitting diodes.

In this paper, ab initio calculations are used to determine polarization difference in zinc blende (ZB), hexagonal (H) and wurtzite (WZ) AlN-GaN and GaN-InN superlattices. It is shown that a polarization difference exists between WZ nitride compounds, while for H and ZB lattices the results are consistent with zero polarization difference. It is therefore proven that the difference in Berry phase spontaneous polarization for bulk nitrides (AlN, GaN and InN) obtained by Bernardini et al. and Dreyer et al. was not caused by the different reference phase. These models provided absolute values of the polarization that differed by more than one order of magnitude for the same material, but they provided similar polarization differences between binary compounds, which agree also with our ab initio calculations. In multi-quantum wells (MQWs), the electric fields are generated by the well-barrier polarization difference; hence, the calculated electric fields are similar for the three models, both for GaN/AlN and InN/GaN structures. Including piezoelectric effect, which can account for 50% of the total polarization difference, these theoretical data are in satisfactory agreement with photoluminescence measurements in GaN/AlN MQWs. Therefore, the three models considered above are equivalent in the treatment of III-nitride MQWs and can be equally used for the description of the electric properties of active layers in nitride-based optoelectronic devices.

The dissolution of molecular nitrogen in Ga and Fe was investigated by ab initio calculations and some complementary experiments. It was found that the N bonding inside these solvents is fundamentally different. For Ga, it is between Ga4s and Ga4p and N2p states whereas for Fe this is by N2p to Fe4s , Fe4p and Fe3d states. Accordingly, the energy of dissolution of N2 for arbitrarily chosen starting atomic configurations was 0.535 eV/mol and -0.299 eV/mol for Ga and Fe, respectively. For configurations optimized with molecular dynamics, the difference between the corresponding energy values, 1.107 eV/mol and 0.003 eV/mol, was similarly large. Full thermodynamic analysis of chemical potential was made employing entropy-derived terms in a Debye picture. The entropy-dependent terms were obtained via a normal conditions path to avoid singularity of ideal gas entropy at zero K. Nitrogen solubility as a function of temperature and N2 pressure was evaluated, being much higher for Fe than for Ga. For T=1800 K and p=104 bar, the N concentration in Ga was 3×10-3 at. fr. whereas for Fe, it was 9×10-2 at. fr. in very good agreement with experimental data. It indicates that liquid Fe could be a prospective solvent for GaN crystallization from metallic solutions.