Stability, electronic, and magnetic properties of the magnetically doped topological insulators<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mtext>Bi</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:math>Se<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>, Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>Te<mml:math xmlns:mml="http://www.w3.org

Zhang, Jian Min; Ming, Wenmei; Huang, Zhigao; Liu, Gui-Bin; Kou, Xufeng; Fan, Yabin; Wang, Kang L.; Yao, Yugui

doi:10.1103/physrevb.88.235131

Cited by 137 publications

(113 citation statements)

References 79 publications

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“…With these settings, the lattice parameters of bulk Bi 2 Te 3 is a = 4.34Å and c = 31.71Å, which agrees well with the experimental values [33]. The Bi 2 Te 3 (111) surface was modeled by using a (2 × 2) supercell [34,35] consisting of a three-QL slab and a vacuum with thickness of 12Å, as shown in Fig. 3(a).…”

Section: (B)supporting

confidence: 70%

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Wang¹,

Huang²,

Zhang³

et al. 2017

Phys. Rev. B

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We report a post-growth aging mechanism of Bi2Te3(111) films with scanning tunneling microscopy in combination with density functional theory calculation. It is found that a monolayered structure with a squared lattice symmetry gradually aggregates from surface steps. Theoretical calculations indicate that the van der Waals (vdW) gap not only acts as a natural reservoir for selfintercalated Bi and Te atoms, but also provides them easy diffusion pathways. Once hopping out of the gap, these defective atoms prefer to develop into a two dimensional BiTe superstructure on the Bi2Te3(111) surface driven by positive energy gain. Considering the common nature of weakly bonding between vdW layers, we expect such unusual diffusion and aggregation of the intercalated atoms may be of general importance for most kinds of vdW layered materials. PACS numbers:Studies on bismuth chalcogenide (Bi 2 X 3 ) have long been focused regarding the potential in thermoelectricity [1], and also been revived recently by the discovery of topological insulators (TIs) [2][3][4][5][6][7][8][9][10]. It has been confirmed that most Bi 2 X 3 compounds, such as Bi 2 Te 3 , Bi 2 Se 3 and Sb 2 Se 3 , are prototypical 3D TIs [5][6][7][8]. Hosting the topological surface states and gapped bulk band structure, Bi 2 X 3 becomes promising in the future applications such as quantum computation and spintronic etc [2][3][4].In spite of the robustness of the topological surface states against time-reversal invariant perturbation, temporal stability of the surface or interface still greatly affects the Bi 2 X 3 's performance and application. Intensive studies have been conducted regarding the surface atomistic and band structure evolution upon exposing to various gases including air [11][12][13][14][15][16][17], however it still remains elusive whether and how the Bi 2 X 3 intrinsically evolves in ultrahigh vacuum (UHV). ARPES studies indicated that a long stay in UHV induces an energy band splitting [11]. A low-energy ion scattering (LEIS) study confirmed a way of surface degradation of Bi 2 Se 3 , i.e., the cleaved surface in UHV undergoes a fast Se evaporation and is thus terminated by Bi bilayer [18]. It was also observed that annealing induces the surface segregation of Bi bilayer [19]. Therefore, a direct characterization of surface evolution upon long term exposure in UHV is important, which, however, hasn't been reported yet.In this Letter, we demonstrate a post-growth aggregation on Bi 2 Te 3 (111) surface induced by the selfintercalation and diffusion of Bi and Te atoms in the van der Waals (vdW) gap with scanning tunneling microscopy (STM) in combination with density functional theory (DFT) calculation. We observe that upon long term aging, a monolayered Mosaic pattern, presumably composed of Bi and Te, is gradually formed starting at the step edges of Bi 2 Te 3 (111) surface. DFT calculations confirm that Bi atoms prefer to be intercalated in the vdW gap between quintuple layers (QLs) than being adsorbed on the surface, and the difference between ...

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Section: (B)supporting

confidence: 70%

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Wang¹,

Huang²,

Zhang³

et al. 2017

Phys. Rev. B

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“…We note that Fe is continuously evaporated during the Bi 2 Te 3 growth, hence outside the inclusion acts as a dopant for Bi 2 Te 3 film. 31 The Se-Te atomic structure of the inclusion film interface is further supported by the EELS mapping from interface region shown in Supplementary Figure S1.…”

Section: Resultsmentioning

confidence: 70%

Van der Waals epitaxy between the highly lattice mismatched Cu-doped FeSe and Bi2Te3

et al. 2017

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“…1. According to first principles calculations 17 this position has the lowest formation energy of the three possible interstitial ones and its preference has also been found experimentally. 16 In such a case, Mn defects act as donors.…”

Section: Introductionmentioning

confidence: 99%

Electronic and transport properties of the Mn-doped topological insulatorBi2Te3: A first-principles study

et al. 2016

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We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi2Te3 doped with Mn atoms in substitutional (MnBi) and interstitial van der Waals gap positions (Mni), which act as acceptors and donors, respectively. The effect of native BiTe-and TeBi-antisite defects and their influence on calculated electronic transport properties is also investigated. We have studied four models representing typical cases, namely, (i) Bi2Te3 with and without native defects, (ii) MnBi defects with and without native defects, (iii) the same, but for Mni defects, and (iv) the combined presence of MnBi and Mni. It has been found that lattice relaxations around MnBi 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 suggest strategies to tune bulk resistivities, and also clarify the location of Mn atoms in 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.

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Stability, electronic, and magnetic properties of the magnetically doped topological insulatorsBi2Se3, Bi2Te
Jian Min Zhang
¹
,
Wenmei Ming
²
,
Zhigao Huang
³

et al.

Cited by 137 publications

References 79 publications

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Van der Waals epitaxy between the highly lattice mismatched Cu-doped FeSe and Bi2Te3

Electronic and transport properties of the Mn-doped topological insulatorBi2Te3: A first-principles study

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Stability, electronic, and magnetic properties of the magnetically doped topological insulatorsBi2Se3, Bi2TeJian Min Zhang1, Wenmei Ming2, Zhigao Huang3 et al.

Cited by 137 publications

References 79 publications

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Aggregation of BiTe monolayer on Bi2Te3 (111) induced by diffusion of intercalated atoms in the van der Waals gap

Van der Waals epitaxy between the highly lattice mismatched Cu-doped FeSe and Bi2Te3

Electronic and transport properties of the Mn-doped topological insulatorBi2Te3: A first-principles study

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Stability, electronic, and magnetic properties of the magnetically doped topological insulatorsBi2Se3, Bi2Te
Jian Min Zhang
¹
,
Wenmei Ming
²
,
Zhigao Huang
³

et al.