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Identifying A/B-Site Effects and Screening of β-ABO2 Ferroelectrics toward Optoelectronic Functionality.

Xuemeng Guo1,2, Lanlan Xu1,3, Ying Wang1,2

  • 1Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.

ACS Applied Materials & Interfaces
|April 29, 2026
PubMed
Summary

We designed novel ternary oxides for optoelectronics using DFT calculations. Our models predict material properties, identifying promising photocatalysts and transparent conductive oxides.

Keywords:
DFT calculationsferroelectricoptoelectronic semiconductorsstructure−property relationship

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Chemistry

Background:

  • Wurtzite-derived ternary oxides are crucial for optoelectronics due to tunable band gaps and spontaneous polarization.
  • Designing new materials with desired optoelectronic properties requires efficient predictive models.

Purpose of the Study:

  • To develop an integrated workflow for designing and validating β-ABO2 ferroelectrics.
  • To decouple and analyze the effects of A-site and B-site ions on material properties.
  • To identify promising candidates for photocatalysis and transparent conductive applications.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • A compositional space of 144 β-ABO2 ferroelectrics was explored.
  • Structure-property relationship models for polarization and band gap were developed and validated (R² > 0.95).

Main Results:

  • Two robust and transferable models accurately predict polarization and band gap.
  • Promising optoelectronic semiconductors were identified based on synthetic feasibility and carrier effective mass.
  • Two photocatalyst candidates demonstrated efficient oxygen evolution reaction kinetics (~1.36 eV barrier).
  • Fourteen transparent conductive oxide candidates exhibited high transparency and carrier mobility (>10³ cm²/Vs).

Conclusions:

  • This study provides practical design guidelines for high-performance functional materials.
  • Identified materials show significant potential for optoelectronic applications, including photocatalysis and transparent conductivity.