Electronic and transport properties of the Mn-doped topological insulator Bi${}_2$Te${}_3$: A first-principles study

Abstract

We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi${}_2$Te${}_3$ doped with Mn atoms in substitutional (Mn${}_{\mathrm{Bi}}$) and interstitial van der Waals gap positions (Mn${}_{\mathrm{i}}$), which act as acceptors and donors, respectively. The effect of native Bi${}_{\mathrm{Te}}$- and Te${}_{\mathrm{Bi}}$-antisite defects and their influence on calculated electronic transport properties is also investigated. We have studied four models representing typical cases, namely (i) Bi${}_2$Te${}_3$ with and without native defects, (ii) Mn${}_{\mathrm{Bi}}$ defects with and without native defects, (iii) the same but for Mn${}_{\mathrm{i}}$ defects, and (iv) the combined presence of Mn${}_{\mathrm{Bi}}$ and Mn${}_{\mathrm{i}}$. It was found that lattice relaxations around Mn${}_{\mathrm{Bi}}$ defects play an important role for both magnetic and transport properties. The resistivity is strongly influenced by the amount of carriers, their type, and by the relative positions of the Mn-impurity energy levels and the Fermi energy. Our results indicate strategies to tune bulk resistivities, and also help to uncover the location of Mn atoms in measured samples. Calculations indicate that at least two of the considered defects have to be present simultaneously in order to explain the experimental observations, and the role of interstitials may be more important than expected.

References in corpus (15)

• Topological Insulators
• Topological Insulators in Three Dimensions
• Dilute ferromagnetic semiconductors: Physics and spintronic structures
• The development of ferromagnetism in the doped topological insulator Bi2-xMnxTe3
• First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3
• Controlling bulk conductivity in topological insulators: Key role of anti-site defects
• Transport Properties of Topological Insulators: Band Bending, Bulk Metal-to-Insulator Transition, and Weak Anti-Localization
• Stability, Electronic and Magnetic properties of magnetically doped topological insulators Bi2Se3, Bi2Te3 and Sb2Te3
• Superconductivity and non-metallicity induced by doping the topological insulators Bi2Se3 and Bi2Te3
• Spin-orbit interaction effect in the electronic structure of \BiTe \ observed by angle-resolved photoemission spectroscopy
• Intrinsic conduction through topological surface states of insulating Bi${}_2$Te${}_3$ epitaxial thin films
• Exchange interaction and its tuning in magnetic binary chalcogenides
• Ferromagnetism and Spin-dependent Transport in n-type Mn-Bi2Te3 Thin Films
• Substrate-induced antiferromagnetism of an Fe monolayer on the Ir(001) surface
• Band bending at the surface of Bi${}_2$Se${}_3$ studied from first principles

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