Research Article

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2017, 10(5): 1784–1793

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https://doi.org/10.1007/s12274-017-1491-9

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

Hugo Aramberri (*), M. Carmen Muoz, and Jorge I. Cerdá (*)

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Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC), Cantoblanco, Madrid 28049, Spain
Present address: Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Bellaterra, Barcelona 08193, Spain

Keywords: topological insulators, p-n junctions, spintronics, electronic devices, twin boundaries
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  • Abstract
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ABSTRACT We propose a realistic topological p−n junction (TPNJ) by matching two Bi2Se3 (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.
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A realistic topological p-n junction at the Bi2Se3(0001) surface based on planar twin boundary defects. Nano Res. 2017, 10(5): 1784–1793 https://doi.org/10.1007/s12274-017-1491-9

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