Direct calculation ofk⋅pparameters for wurtzite AlN, GaN, and InN

Abstract

The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Electronic band structure calculations have been performed for the wurtzite structures of AlN, GaN, and InN. In particular, the conventional k•p valence band parameters A i (iϭ1 -7) have been computed from initial empirical pseudopotential calculations in two distinct ways. A Monte Carlo fitting of the k•p band structure to the pseudopotential data was used to produce one set. Another set was obtained directly from the formulas for the A i in terms of the momentum matrix elements and energy eigenvalues at the center of the Brillouin zone. Both methods of calculating the k•p parameters produce band structures in excellent agreement with the original empirical band calculations near the center of the Brillouin zone. The advantage of the direct method is that it produces a unique set of k•p parameters, in contrast to a fitting procedure in which a range of equally valid parameter sets can exist.

Electronic structure and optical properties of Sn and SnGe quantum dots

“…3. Near the Γ-point the EPM bandstructure should coincide with that obtained by the k·p method (since it is the second order perturbation theory applied at the Γ point), with appropriately chosen material parameters, and this can be used to extract these parameters 28 . Fitting of the two band structures (including the cases with strain) was performed here by the simulated annealing algorithm 13 .…”

Design of a GaN White Light-Emitting Diode Through Envelope Function Analysis

“…The theoretical parameters in this case, however, have shown some inconsistency with experimental data. Alternatively, one can rely on the method to derive the Hamiltonian matrix for GaN, InN, AlN, and their alloys [13]. Although is able to give bulk band structures, the analysis of multilayer hetero-structures must be supplemented by other methods to fully describe the system behavior.…”

Quantitative interpretation of the excitonic splittings in aluminum nitride

“…The fundamental valence band of AlN has Γ 7 symmetry [3], its wave functions is mainly built from |Γ the context of sophisticated first principle calculations. All groups obtain comparable results except reference [23], which we do not understand. The situation is much more complicated concerning values of the dielectric constants as shown in Table 2.…”

“…With the help of these analytical expressions one now may get rid of making sophisticated mathematical calculations which constitutes a considerable saving of time for experimentalists. We now have to compute the exciton in case of the AlN semiconductor for which conduction and valence band dispersion relations have been computed by several groups [20][21][22][23][24][25] using first principle calculation approaches. The anisotropy of hole masses can be represented in the framework of the k.p theory [7,26].…”