InBi: A Ferroelastic Monolayer with Strain Tunable Spin-Orbit Dirac Points and Carrier Self-Doping Effect

Semimetallic two-dimensional (2D) Dirac materials beyond graphene, especially 2D materials with robust Dirac points against the spin-orbit coupling (SOC), are still highly sought. Herein, we theoretically demonstrate the InBi monolayer as a long-sought 2D Dirac material whose exotic Dirac Fermionic states cannot be gapped out by SOC. The InBi monolayer with the litharge crystal structure possesses not only 4-fold band degeneracy, linear energy dispersion, and ultrahigh Fermi velocity in the order of 10⁵ m/s, but also spontaneous ferroelasticity that can lead to the orthorhombic lattice deformation and semimetallic electronic structure. Specifically, the symmetry protected spin-orbit Dirac points in 2D InBi are located at the Brillouin Zone (BZ) boundary and near the Fermi level in energy. More importantly, with coexisting spin-orbit Dirac points and spontaneous ferroelasticity, the InBi monolayer exhibits an additional advantage for engineering Dirac Fermionic states by ferroelastic (FE) strain. Energy levels of Dirac points are strongly coupled to FE strain, and the semimetallic electronic structure of the InBi monolayer is also susceptible to the FE strain induced carrier self-doping effect. Depending on the strain orientation within the InBi monolayer, electron and hole Fermi pockets will develop along the two planar directions, leading to the characteristic transport coefficients (as evidenced by our transport simulations based on Boltzmann formalism) for future experimental detection. FE strain tunable Dirac Fermionic states together with the carrier self-doping effect will benefit future development of ultrathin electronic devices with both high carrier mobility and controllable charge conductivities. © 2022 American Chemical Society. All rights reserved.