Abstract
We performed an ab initio total energy investigation, within the density functional theory,of the energetic stability and the electronic properties of hydrogenated InAs/InPnanowire (NW) heterojunctions, as well as InAs and InP homojunctions composed ofdifferent structural arrangements, zinc-blend (zb) and wurtzite (w). For InAs/InPNW heterojunctions our results indicate that w and zb NW heterojunctions arequite similar, energetically, for thin NWs. We also examined the robustness of theabrupt interface through an atomic swap at the InAs/InP interface. Our results support the formation of abrupt (non-abrupt)interfaces in w (zb) InAs/InP heterojunctions. Concerning InAs/InP NW-SLs, our resultsindicate a type-I band alignment, with the energy barrier at the InP layers, inaccordance with experimental works. For InAs or InP zb/w homojunctions, we alsofound a type-I band alignment for thin NWs, however, on increasing the NWdiameter both InAs and InP homojunctions exhibit a type-II band alignment.
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