A RHEED/MBE-STM investigation of the static and dynamic InAs(001) surface

Bomphrey, John James; Ashwin, M. J.; Jones, T. S.

doi:10.1016/j.jcrysgro.2016.10.050

Cited by 3 publications

(23 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Comparison to simulated patterns suggests coexisting domains of 2×4 and 4×2 reconstructions. This is consistent with earlier reports in the literature that such domains can coexist [107]. The ×2 orders appear smeared for both reconstructions, which indicates the presence of disorder at the surface [108].…”

Section: Resultssupporting

confidence: 92%

Electronic structure of InAs and InSb surfaces: density functional theory and angle-resolved photoemission spectroscopy

Yang¹,

Schröter²,

Schuwalow³

et al. 2020

Preprint

View full text Add to dashboard Cite

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). We were able to perform large-scale first principles simulations and capture effects of different surface reconstructions by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, we implemented a "bulk unfolding" scheme by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, we find a good agreement between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. Our combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, e.g., topological qubits utilizing the Majorana zero modes. I. INTRODUCTIONThe narrow-gap III-V semiconductors InAs and InSb (InX) have attractive material parameters, including small effective mass, large Lande g-factor, and large spin-

show abstract

Section: Resultssupporting

confidence: 92%

Electronic structure of InAs and InSb surfaces: density functional theory and angle-resolved photoemission spectroscopy

Yang¹,

Schröter²,

Schuwalow³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…This is consistent with earlier reports in the literature that such domains can coexist. [ 111 ] The × 2 orders appear smeared for both reconstructions, which indicates the presence of disorder at the surface. [ 112 ] Whilst the LEED pattern reveals the size and orientation of the surface reconstruction, the precise atomic structure cannot easily be inferred from it, because LEED is only sensitive to the surface unit cell geometry and not the atomic positions inside the unit cell.…”

Section: Resultsmentioning

confidence: 99%

“…To explain why surface oxidation causes band bending, we examined the Bader charge difference between InAs(111)+O and InAs (111). The charge difference for a specific atom A, C diff (A), is given by…”

Section: Inas(111)mentioning

confidence: 99%

“…In Section 2, we describe our methods, including the bulk unfolding scheme, DFT settings, and slab construction. In Section 3 experimental and theoretical results are presented for InAs(001), InAs (111), and InSb(110).…”

Section: Introductionmentioning

confidence: 99%

“…The results of PBE+U(BO) simulations support the presence of 𝛽2(2 × 4) and 𝜁(4 × 2) coexisting domains. For InAs (111) and InSb (110), we investigate the effect of oxidation. In agreement with ARPES, PBE+U(BO) simulations show that the binding of oxygen to As on the InAs (111) increases the band bending and produces an electron pocket.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle‐Resolved Photoemission Spectroscopy

et al. 2022

View full text Add to dashboard Cite

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle‐resolved photoemission spectroscopy (ARPES). Large‐scale first principles simulations are enabled by using DFT calculations with a machine‐learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

show abstract