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A realistic topological p–n junction at the Bi2Se3 (0001) surface based on planar twin boundary defects

AuthorsAramberri, Hugo ; Muñoz, M. Carmen ; Cerdá, Jorge I.
Keywordsp–n junctions
Electronic devices
Topological insulators
Twin boundaries
Issue DateMay-2017
CitationNano Research 10(5): 1784-1793 (2017)
AbstractWe propose a realistic topological p−n junction (TPNJ) by matching two BiSe (0001) slabs with opposite arrangements of planar twin boundary defects. The atomistic modeling of such a device leads to dislocation defects in the hexagonal lattice in several quintuple layers. Nevertheless, total energy calculations reveal that the interface relaxes, yielding a smooth geometrical transition that preserves the nearest-neighbors fcc-type geometry throughout these defect layers. The electronic, magnetic, and transport properties of the junction have then been calculated at the ab initio level under open boundary conditions, i.e., employing a thin-film geometry that is infinite along the electron transport direction. Indeed, a p−n junction is obtained with a built-in potential as large as 350 meV. The calculations further reveal the spin texture across the interface with unprecedented detail. As the main result, we obtain non-negligible transmission probabilities around the Γ point, which involve an electron spin-flip process while crossing the interface.
Publisher version (URL)https://doi.org/10.1007/s12274-017-1491-9
Identifiersdoi: 10.1007/s12274-017-1491-9
e-issn: 1998-0000
issn: 1998-0124
Appears in Collections:(ICMM) Artículos
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