title: InP and InAs nanowires hetero- and homojunctions: energetic stability and electronic properties.
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/InP nanowire (NW) heterojunctions, as well as InAs and InP homojunctions composed of different structural arrangements, zinc-blend (zb) and wurtzite (w). For InAs/InP NW heterojunctions our results indicate that w and zb NW heterojunctions are quite similar, energetically, for thin NWs. We also examined the robustness of the abrupt 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 results indicate a type-I band alignment, with the energy barrier at the InP layers, in accordance with experimental works. For InAs or InP zb/w homojunctions, we also found a type-I band alignment for thin NWs, however, on increasing the NW diameter both InAs and InP homojunctions exhibit a type-II band alignment.
authors.affiliation: Divisão de Metrologia de Materiais (DIMAT), INMETRO, CEP 25250-020, Xerém, Duque de Caxias, RJ, Brazil.
authors.forename: M
authors.initials: M
authors.lastname: Dionízio Moreira
authors.forename: P
authors.initials: P
authors.lastname: Venezuela
authors.forename: R H
authors.initials: RH
authors.lastname: Miwa