Abstract
This paper mainly concerns with the numerical implementation as well as validation of wurtzite non-polar a-plane crystal structure within the open-source multimillion-atom NEMO 3-D quantum simulator. While constructing the 10-band sp3s*-spin tight-binding Hamiltonian, the connectivity matrix is mapped from the atom positions, neighbor information, bonding length and chemical bonding information using the VESTA toolkit. For the non-polar a-plane structure, piezoelectric potential has been calculated and incorporated via an angular rotation of the polar c-plane strain tensors. Many-body excitonic states, when needed, have been calculated using a full configuration interaction (FCI) method. The augmented platform has been benchmarked against an experimentally reported nitride multiple quantum well (MQW) LED. To further validate the applicability, detailed analysis has been presented comparing the performance (in terms of optical bandgap, transition rate and internal quantum efficiency) of c-plane-, m-plane- and the a-plane-based InGaN disk-in-wire LED structures.
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