Self-consistent quasi-particle $GW$ and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects

Abstract

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory (DFT) with hybrid functionals and state-of-the-art quasi-particle $GW$ (QS$GW$) calculations. We find a good agreement between QS$GW$ calculations and hybrid functional calculations which themselves compare favourably well with ARPES experiments. Our study confirm the need of well controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin-splitting of the electronic states show a linear scaling in $k$-space, related to the two-dimensional nature of some interface states. The good agreement by QS$GW$ and hybrid functional calculations open the door towards trust-able use of an effective approximation to QS$GW$ for studying very large heterojunctions.

draft 1, to be submitted

References in corpus (34)

• Non-Abelian Anyons and Topological Quantum Computation
• Majorana Fermions and a Topological Phase Transition in Semiconductor-Superconductor Heterostructures
• Helical liquids and Majorana bound states in quantum wires
• New directions in the pursuit of Majorana fermions in solid state systems
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• A generic new platform for topological quantum computation using semiconductor heterostructures
• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• Search for Majorana fermions in superconductors
• Majorana fermions in a tunable semiconductor device
• Majorana Zero Modes and Topological Quantum Computation
• Realizing Majorana zero modes in superconductor-semiconductor heterostructures
• Introduction to topological superconductivity and Majorana fermions
• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Epitaxy of Semiconductor-Superconductor nanowires
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Scaling of Majorana Zero-Bias Conductance Peaks
• Density-based mixing parameter for hybrid functionals
• Zero-Energy Modes from Coalescing Andreev States in a Two-Dimensional Semiconductor-Superconductor Hybrid Platform
• Flux-induced topological superconductivity in full-shell nanowires
• Topological superconductivity in full shell proximitized nanowires
• Flux-induced Majorana modes in full-shell nanowires
• Adequacy of Approximations in GW Theory
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Selective Area Grown Semiconductor-Superconductor Hybrids: A Basis for Topological Networks
• Conductance-matrix symmetries of a three-terminal hybrid device
• Epitaxial Pb on InAs nanowires
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Parity transitions in the superconducting ground state of hybrid InSb-Al Coulomb islands
• QS$G\hat{W}$: Quasiparticle Self consistent $GW$ with ladder diagrams in $W$
• In-plane selective area InSb-Al nanowire quantum networks
• End-to-end correlated subgap states in hybrid nanowires
• Prediction of large linear-in-k spin splitting for holes in the 2D GaAs/AlAs system