arXiv subjects

Izabella Grzegory

Publications and source records attributed to Izabella Grzegory.

7 recordsLinked to original sources

arXiv2026

Role of quasi-Fermi levels in Si- and Mg-related optical absorption in nitride laser diodes (LDs): material context

Optical absorption and reabsorption of light emitted from active regions in nitride laser diodes (LDs) have been shown to reduce the light extraction efficiency of these devices. It was proven that the presence of Si and Mg may considerably increase the optical absorption. This effect is much stronger in the high-energy (short-wavelength) range of the spectrum. The absorption increase is directly related to the ionization of the Si donor and Mg acceptor levels, which are controlled by the electron and hole quasi-Fermi levels. It is shown that the absorption may be increased because of the higher ionization of Mg caused by the compensation in the p-type region and the high ionization of Si in the n-type region. It was explained theoretically why optical efficiency is increased by removal of doping in waveguides. It was also shown that good material quality leads to a low absorption level, especially in the Mg-doped p-type part of the device.

cond-mat.mtrl-sci↗

arXiv2026

Hydrogen at GaN(0001) surface control of Fermi level pinning: Mg activation of p-type conductivity -- Nakamura process deciphered

Ab initio calculations were used to disentangle the mystery of Nakamura activation of p-type in Mg doped MOVPE grown gallium nitride, the key process leading to the 2014 Nobel Prize in Physics. Calculations were used to obtain the equilibrium state of the hydrogen atom deep in the GaN bulk and at the GaN(0001) surface. It was shown that the H position within bulk GaN depends on the Fermi level: in n-type GaN, it is located in the channel, whereas in p-type GaN, it is attached to the N atom, breaking one of the GaN bonds. In contrast, at the GaN(0001) surface, H is attached in the on-top position for any hydrogen coverage; for low and high H-coverage, the Fermi level is pinned at the Ga - broken bond state and at the valence band maximum (VBM), respectively. The diffusion path from the bulk to the surface was obtained when the Fermi level was high and low, the barrier was zero, and $ΔE_{bar} \approx 1.717 eV$, which effectively blocked hydrogen escape into the vapor. Thus, high H coverage, that is, high hydrogen pressure in the vapor, prevents H from escaping from the bulk to the surface, whereas at low coverage (low hydrogen pressure), the process is barrierless. It is therefore proven that the hydrogen escape control step in the Nakamura process is the transition of hydrogen from the bulk to the surface, which is controlled by the position of the Fermi level at the surface. Molecular hydrogen desorption from the surface is easy for high H coverage and difficult for low, thus opposite to observed experimentally thus this process is not the determining step in activation. A full thermodynamic estimate of the maximal partial pressure of hydrogen in the vapor, corresponding to the transition of the Fermi level from the Ga-broken bond state to the VBM, was used to establish the maximal hydrogen pressure limit for the p-type Mg activation process.

cond-mat.mtrl-sci↗

arXiv2024

Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations

Fundamental properties of spontaneous and piezo polarization are reformulated and critically reviewed. It was demonstrated that Landau definition of polarization as a dipole density could be used to the infinite systems. The difference between the bulk polarization and surface polarity are distinguished thus creating clear identification of both components. The local model of spontaneous polarization was created and used to calculate spontaneous polarization as the electric dipole density. It was shown that the proposed local model correctly predicts c-axis spontaneous polarization values of the nitride wurtzite semiconductors. It was also shown that the proposed model predicts zero polarization in the plane perpendicular to the c-axis, in accordance with symmetry requirements. In addition, the model results are in accordance with polarization equal to zero for zinc blende lattice. These data confirm the basic correctness of the proposed model. The spontaneous polarization values obtained for all wurtzite III nitrides (BN, AlN, GaN and InN) are in basic agreement with the earlier calculations using Berry phase and slab models of Bernardini et al. {Bernardini et al. Phys Rev B 56 (2001) R10024 & 63 (2001) 193201} but not with Dreyer et al. {Dreyer et al. Phys. Rev X 6 (2016) 021038}. Wurtzite nitride superlattices ab initio calculations were performed to derive polarization-induced fields in the coherently strained lattices showing good agreement with the polarization values. The strained superlattice data were used to determine the piezoelectric parameters of wurtzite nitrides obtaining the values that were in basic agreement with the earlier data. Zinc blende superlattices were also modeled using ab initio calculations showing results that are in agreement with the absence of polarization of all nitrides in zinc blende symmetry.

cond-mat.mtrl-sci↗

arXiv2024

Coulomb contribution to Shockley-Read-Hall (SRH) recombination

Defect-mediated nonradiative recombination, known as Shockley-Read-Hall (SRH) recombination is reformulated. The introduced model considers Coulomb attraction between charged deep defect and the approaching free carrier, showing that this effect may cause considerable increase of the carrier velocity approaching the recombination center. The effect considerably increases the carrier capture rates. It is demonstrated that in the typical semiconductor device or semiconductor medium, the SRH recombination cannot be neglected at low temperatures. The SRH is more effective in the case of low doped semiconductors. Effective screening by mobile carrier density could reduce the effect, leading to SRH rate increase.

cond-mat.mtrl-sci↗

arXiv2023

Macrosteps dynamics and the growth of crystals and epitaxial layers

Step pattern stability of the vicinal surfaces during growth was analyzed using various surface kinetic models. It was shown that standard analysis of the vicinal surfaces provides no indication on the possible step coalescence and therefore could not be used to elucidate macrostep creation during growth. A scenario of the instability, leading go macrostep creation was based on the dynamics of the step train. The critical is step motion at the rear of the train which leads to double and multiple step creation. The condition is that the step density ratio in and out of the train lower than 2 prevents double step formation irrespective of the kinetics. For higher step density ratio low density of the step promotes single step stability. Fast step kinetics from lower terrace stabilizes the single steps slow (high barrier) is promoting step coalescence. The incorporation kinetics from upper terrace role is close to neutral. The creation of double step creates slow the step in front to accelerate and catch the previous double step while those behind catch up the double step creating multistep structure. The multistep are not mobile as the alimentation leads to emission of single step which moves forward. The final structure consist of macrosteps and superterraces with the number of single steps moving forward. Thus the single step motion is essential crystal growth mode despite the presence of the macrosteps. The macrostep are prone to creation of the overhangs which results from surface dynamics coupling to impingement from the mother phase. The angular preferential access of the bulk material to the macrostep edge, leads to diffusive instability. Therefore it is expected that harmful influence of the macrosteps by creation of inclusions and dislocation is stronger during growth from the liquid phase.

cond-mat.mtrl-sci↗

arXiv2022

Polarization doping ab initio verification of the concept charge conservation and nonlocality

In this work, we study the emergence of polarization doping in AlxGa1-xN layers with graded composition from a theoretical viewpoint. We demonstrate that the charge conservation law applies for fixed and mobile charges separately, leading to nonlocal compensation phenomena involving bulk fixed and mobile charge and polarization sheet charge at the heterointerfaces. The magnitude of the effect allows obtaining technically viable mobile charge density for optoelectronic devices without impurity doping (donors or acceptors). Therefore, it provides an additional tool for the device designer, with the potential to attain high conductivities: high carrier concentrations can be obtained even in materials with high dopant ionization energies, and the mobility is not limited by scattering at ionized impurities.

cond-mat.mtrl-sci↗

arXiv2014

The new insight into gallium nitride (GaN) melting under pressure

Results solving the long standing puzzle regarding the phase diagram and the pressure evolution of the melting temperature Tm(P) of gallium nitride (GaN), the most promising semiconducting material for innovative modern electronic applications, are presented. The analysis is based on (i) studies of the decomposition curve in P-T plane up to challenging P equal 9 GPa, (ii) novel method enabling Tm(P) determination despite the earlier decomposition, and (iii) the pressure invariant parameterization of Tm(P) curve, showing the reversal melting for P greater-than 22 GPa. This is linked to a possible fluid-fluid crossover under extreme pressures and temperatures. The importance of results for the development of GaN based technologies is indicated.

cond-mat.mtrl-sci↗