Overview
This work combines first-principles defect calculations with molecular-beam-epitaxy synthesis and atomic-resolution microscopy to study Ti electron doping and Ca hole doping in hexagonal TbInO₃. It explains why both experimentally doped films remain insulating and proposes interfacial charge transfer as a cleaner route to mobile carriers.
Key resultCa creates a deep hole trap, while Ti donates an electron that localizes on Tb; charge-transfer doping may avoid both limitations.
My contributionCo-first-author work centered on first-principles defect, electronic-structure, dielectric, and structural analysis.
Research question
Can electron or hole doping make the quantum spin-liquid candidate TbInO₃ conductive without destroying the frustrated magnetic lattice?
Approach
- DFT, DFT+U, hybrid-functional, dielectric, and point-defect calculations
- Ti substitution on In sites and Ca substitution on Tb sites across several concentrations
- MBE synthesis with STEM, EELS, structural, and electrical characterization
- High-throughput InterMatch screening of roughly 70,000 oxide interfaces for charge-transfer doping
What emerged
- Ca-on-Tb creates a deep mid-gap defect level that traps holes.
- Ti-on-In produces a shallow donor level, but the donated electron localizes on Tb sites, leaving the films insulating.
- Ti is less disruptive to the magnetic Tb sublattice than Ca and is therefore the more promising substitutional dopant for preserving spin-liquid physics.
- Charge-transfer doping may avoid dopant disorder; the screening identifies LaAlO₃ as a particularly promising substrate.
Explain the work
Media and supporting material
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Project media
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