Low energy phases of bilayer Bi predicted by structure search in two dimensions

Abstract

We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search calculations within the minima hopping method to find the stable and metastable forms of bilayer Bi. In addition to recovering the two known low-energy structures (puckered monoclinic and buckled hexagonal), our calculations predict three new structures of bilayer Bi. We call these structures the $\alpha$, $\beta$, and $\gamma$ phases of bilayer Bi, which are, respectively, 63, 72, and 83 meV/atom higher in energy than that of the monoclinic ground state, and thus potentially synthesizable using appropriate substrates. We also compare the structural, electronic, and vibrational properties of the different phases. The puckered monoclinic, buckled hexagonal, and $\beta$ phases exhibit a semiconducting energy gap, whereas $\alpha$ and $\gamma$ phases are metallic. We notice an unusual Mexican-hat type band dispersion leading to a van Hove singularity in the buckled hexagonal bilayer Bi. Notably, we find symmetry-protected topological Dirac points in the electronic spectrum of the $\gamma$ phase. The new structures suggest that bilayer Bi provides a novel playground to study distortion-mediated metal-insulator phase transitions.

References in corpus (36)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides
• Topological Insulators with Inversion Symmetry
• Control of valley polarization in monolayer MoS2 by optical helicity
• Valley polarization in MoS2 monolayers by optical pumping
• Crystal Structure Prediction via Particle Swarm Optimization
• WannierTools: An open-source software package for novel topological materials
• Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Semiconducting layered blue phosphorus: A computational study
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Valley Dependent Optoelectronics from Inversion Symmetry Breaking
• Bismuthene on a SiC Substrate: A Candidate for a New High-Temperature Quantum Spin Hall Paradigm
• Predicting crystal structures: the Parrinello-Rahman method revisited
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Giant Spin-splitting in the Bi/Ag(111) Surface Alloy
• High-pressure phases of silane
• Strong spin-orbit splitting on Bi surfaces
• Robust optical emission polarization in MoS2 monolayers through selective valley excitation
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Crystal structure prediction using the Minima Hopping method
• Multiferroic Two-Dimensional Materials
• Type-II nodal loops: theory and material realization
• Giant tunable Rashba spin splitting in two-dimensional BiSb monolayer and BiSb/AlN heterostructures
• Structural, Vibrational and Electronic Properties of Single Layer Hexagonal Crystals of Groups IV and V
• First-principles investigation of graphene/MoS2 bilayer heterostructures using Tkatchenko-Scheffler van der Waals method
• Topological Lifshitz transitions
• Two-Dimensional Magnetic Boron
• MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
• Stability and properties of high-buckled two-dimensional tin and lead
• Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures
• Two-Dimensional Inversion Asymmetric Topological Insulators in Functionalized III-Bi Bilayers
• Prediction of a controllable Weyl semi-metallic phase in inversion-asymmetric BiSb
• Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
• Giant Spin-Orbit-Induced Spin Splitting in Bi Chains on GaAs(110)

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• Observation of the surface hybridization gap in the electrical transport properties of the ultrathin topological insulator (Bi${}_{1-x}$Sb${}_x$)${}_2$Te${}_3$