We present a comprehensive study of the transport dynamics of electrons in the ternary compounds, Al Ga 1 N and In Ga 1 N. Calculations are made using a nonparabolic effective mass energy band model, Monte Carlo simulation that includes all of the major scattering mechanisms. The band parameters used in the simulation are extracted from optimized pseudopotential band calculations to ensure excellent agreement with experimental information and ab initio band models. The effects of alloy scattering on the electron transport physics are examined. The steadystate velocity field curves and low field mobilities are calculated for representative compositions of these alloys at different temperatures and ionized impurity concentrations. A field dependent mobility model is provided for both ternary compounds AlGaN and InGaN. The parameters for the low and high field mobility models for these ternary compounds are extracted and presented. The mobility models can be employed in simulations of devices that incorporate the ternary III-nitrides.Index Terms-Monte Carlo method, semiconductor materials, wide bandgap semiconductors.

Monte Carlo simulations of electron transport based upon an analytical representation of the lowest conduction bands of bulk, wurtzite phase GaN are used to develop a set of transport parameters for devices with electron conduction in GaN. Analytic expressions for spherical, nonparabolic conduction band valleys at the Γ, U, M, and K symmetry points of the Brillouin zone are matched to experimental effective mass data and to a pseudopotential band structure. The low-field electron drift mobility is calculated for temperatures in the range of 300–600 K and for ionized impurity concentrations between 1016 and 1018 cm−3. Compensation effects on the mobility are also examined. Electron drift velocities for fields up to 500 kV/cm are calculated for the above temperature range. To aid GaN device modeling, the drift mobility dependences on ambient temperature, donor concentration, and compensation ratio are expressed in analytic form with parameters determined from the Monte Carlo results. Analytic forms are also given for the peak drift velocity and for the field at which the velocity peak is reached as functions of temperature.

Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrationsThe Monte Carlo method is used to simulate electron transport for electric field strengths up to 350 kV/cm in bulk, wurtzite structure ZnO. The relevant parts of the conduction bands of a first-principles band structure are approximated by spherically symmetric, nonparabolic valleys located at the ⌫ and U min symmetry points of the Brillouin zone. It is shown that the analytic expressions represent the band structure and the density of states well over a range of nearly 5 eV from the bottom of the conduction band. The simulated electron steady-state drift velocity versus electric field characteristics are calculated for lattice temperatures of 300, 450, and 600 K. For room temperature, drift velocities higher than 3ϫ10 7 cm/s are reached at fields near 250 kV/cm. Examination of the electron energy distributions shows that the strong decrease of the differential mobility with increasing electric field in the field range studied is to be associated with the pronounced nonparabolicity of the central valley and not with transfer of electrons to satellite valleys.

In this article, the first calculations of hole initiated interband impact ionization in bulk zincblende and wurtzite phase GaN are presented. The calculations are made using an ensemble Monte Carlo simulation including the full details of all of the relevant valence bands, derived from an empirical pseudopotential approach, for each crystal type. The model also includes numerically generated hole initiated impact ionization transition rates, calculated based on the pseudopotential band structure. The calculations predict that both the average hole energies and ionization coefficients are substantially higher in the zincblende phase than in the wurtzite phase. This difference is attributed to the higher valence band effective masses and equivalently higher effective density of states found in the wurtzite polytype. Furthermore, the hole ionization coefficient is found to be comparable to the previously calculated electron ionization coefficient in zincblende GaN at an applied electric field strength of 3 MV/cm. In the wurtzite phase, the electron and hole impact ionization coefficients are predicted to be similar at high electric fields, but at lower fields, the hole ionization rate appears to be greater.

The ensemble Monte Carlo technique including the details of the first four conduction bands within the full Brillouin zone is used to calculate the basic electronic transport properties for both zincblende and wurtzite crystal phases of bulk gallium nitride. The band structure throughout the Brillouin zone is determined using the empirical pseudopotential method. Calculations of the electron steady-state drift velocity, average energy, valley occupancy and band occupancy in the range of electric fields up to 500 kV/cm are presented. It is found that the threshold electric field for intervalley transfer is greater and that the second conduction band is more readily occupied in wurtzite than in zincblende GaN over the range of electric fields examined here.