Electron Doping Stabilization of Highly-Polar Supertetragonal BaSnO3

TL;DR

This paper introduces a novel electron doping mechanism that stabilizes highly-polar supertetragonal BaSnO3, enabling coexistence of giant polarization and high mobility, which could lead to new ferroelectric conductors.

Contribution

It proposes a new mechanism where electron doping stabilizes supertetragonal BaSnO3 by exploiting band gap differences, contrary to traditional screening effects.

Findings

Electron doping reduces the critical strain needed for supertetragonal phase stabilization.

Supertetragonal BaSnO3 exhibits giant polarization and high mobility.

Doped electrons favor the supertetragonal phase due to smaller band gap.

Abstract

Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes ferroelectric polarization. However, in this paper, we propose a novel mechanism of stabilizing highly-polar supertetragonal BaSnO3 by electron doping. With moderate compressive strain applied, less than -5.5%, BaSnO3 exhibits stable nonpolarized normal tetragonal structure and an unstable supertetragonal state which is characterized with extremely large c/a ratio and giant polarization. We found that the band gap of the supertetragonal state is much smaller than the normal tetragonal state, with a difference around 1.2eV. Therefore, the energy of the doped electrons selectively favors the smaller gap supertetragonal state than the larger band gap normal tetragonal state, and the critical strain to stabilize the supertetragonal phase could be reduced by electron doping. This mechanism guarantees the controllable supertetragonal structures by electron doping and ensures the coexistence of giant polarization and conducting in high-mobility BaSnO3, and is promising to design high-mobility ferroelectrics conductor.