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