Intrinsic inverse band gap versus polarization relation in ferroelectric materials

TL;DR

This paper identifies ferroelectric materials with an intrinsic inverse relation between band gap and polarization, enabling the design of materials with both low band gaps and high polarization for improved solar energy applications.

Contribution

The study discovers 15 ferroelectric materials exhibiting an inverse band gap versus polarization relation using high-throughput and first principles methods.

Findings

Identified 15 ferroelectric materials with inverse band gap-polarization relation.

Characterized these materials by low density of states at conduction states.

Provided a new pathway for designing ferroelectrics with tailored band gap and polarization.

Abstract

Ferroelectric materials have promising applications in solar-energy conversion and electro-optic devices. The internal gradient fields produced by the macroscopic polarization may improve electronic and transport semiconducting properties. However, ferroelectrics tend to display relatively large band gaps and hence low solar-energy conversion efficiencies. In this work, we explore materials with an intrinsic inverse relation between band gap and polarization in a single ferroelectric phase. Ferroelectrics with an inverse band gap versus polarization relation are characterized by low density of states contribution at the conduction states and negligible orbital hybridization at the valence states. We use high-throughput and first principles methods to find 15 ferroelectric materials with an inverse band gap versus polarization relation in the Materials Project database. Our work provides a new pathway to design small-band gap large-polarization ferroelectrics, by simultaneously tailoring the band gap and polarization of ferroelectrics with an inverse relation through an external tuning parameter.