Abstract
First-principles calculations have been used to investigate the energetic stability and electronic properties of PbSe and PbTe nanowires (NW). The stability of the NWs depends on the NW diameter, while the electronic properties are ruled by three effects: in-plane stoichiometry, quantum confinement, and spin-orbit (SO) interactions. The PbTe NWs present direct band gaps, as it is in the bulk. However the PbSe NWs present indirect or direct band gaps depending on the in-plane stoichiometry. Our results for NWs out of in-plane stoichiometry show that there is an electronic compensation mechanism between quantum confinement effects and SO interactions, resulting in an almost diameter-independent band gap.
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