Semiconducting nonperovskite ferroelectric oxynitride designed ab initio
arXiv:2302.14671 · doi:10.1063/5.0141987
Abstract
Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge compensation and density functional theory calculations, we discover HfO2-like mixed-anion materials, TaON and NbON, can crystallize in the polar Pca21 phase with a strong thermodynamic driving force to adopt anion ordering spontaneously. Both oxynitrides possess large remnant polarization, low switching barriers, and unconventional negative piezoelectric effect, making them promising piezoelectrics and ferroelectrics. Distinct from HfO2 that has a wide band gap, both TaON and NbON can absorb visible light and have high charge carrier mobilities, suitable for ferroelectric photovoltaic and photocatalytic applications. This new class of multifunctional nonperovskite oxynitride containing economical and environmentally benign elements offer a platform to design and optimize high-performing ferroelectric semiconductors for integrated systems.
References in corpus (22)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- BoltzTraP. A code for calculating band-structure dependent quantities
- Atomistic origins of high-performance in hybrid halide perovskite solar cells
- Pseudopotentials for high-throughput DFT calculations
- AlScN: A III-V semiconductor based ferroelectric
- A beginner's guide to the modern theory of polarization
- Pathways Towards Ferroelectricity in Hafnia
- A Map of the Inorganic Ternary Metal Nitrides
- Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
- Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually 'High'?
- Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
- Effects of Growth Orientations and Epitaxial Strains on Phase Stability of HfO Thin Films
- Origin of Negative Longitudinal Piezoelectric Effect
- Effective and accurate representation of extended Bloch states on finite Hilbert spaces
- Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V
- Lattice dynamics and ferroelectric properties of the nitride perovskite
- Efficient First-Principles Approach with a Pseudohybrid Density Functional for Extended Hubbard Interactions
- First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
- Origin of ferroelectricity in magnesium doped zinc oxide
- Bulk and surface properties of the Ruddlesden-Popper oxynitride SrTaON
- Onsite and intersite electronic correlations in the Hubbard model for halide perovskites