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

Abstract

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.

References in corpus (14)

• Non-Abelian Anyons and Topological Quantum Computation
• Signatures of Majorana fermions in hybrid superconductor-semiconductor nanowire devices
• Majorana Fermions and a Topological Phase Transition in Semiconductor-Superconductor Heterostructures
• A generic new platform for topological quantum computation using semiconductor heterostructures
• High-throughput electronic band structure calculations: challenges and tools
• Majorana fermions in a tunable semiconductor device
• Majorana Zero Modes and Topological Quantum Computation
• Electronic properties of the MoS2-WS2 heterojunction
• Majorana Fermions in Semiconductor Nanowires
• Zero-Energy Modes from Coalescing Andreev States in a Two-Dimensional Semiconductor-Superconductor Hybrid Platform
• Experimental Phase Diagram of a One-Dimensional Topological Superconductor
• Ubiquitous non-Majorana Zero-Bias Conductance Peaks in Nanowire Devices
• Madelung Energy of the Valence Skipping Compound BaBiO${}_3$
• Electronic structures of III-V zinc-blende semiconductors from atomistic first principles

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