Localized electron states near a metal/semiconductor nanocontact.
The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic image potential into the atomistic single particle Schrödinger equation. We show that the presence of an electrode produces localized electron/hole states near the electrode. We found a strong nanowire size dependence of this localization effect. We calculate several electrode/nanowire geometries, with varying contact depths and nanowire radii. We demonstrate the change in the band gap of up to 0.5 eV in 3 nm diameter CdSe nanowires and calculate the magnitude of the applied electric field necessary to overcome the localization.
Demchenko
Denis O
DO
Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. dodemchenko@lbl.gov
Wang
Lin-Wang
LW
D019187:Cadmium Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004574:Electromagnetic Fields; D004583:Electrons; D008422:Materials Testing; D008670:Metals / Q000737:chemistry; D008839:Microelectrodes; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D018036:Selenium Compounds / Q000737:chemistry*
D019187:Cadmium Compounds; D008670:Metals; D018036:Selenium Compounds; C058667:cadmium selenide