Understanding Defects in Functional Materials

Presentations

• Lone-Pair-Driven Vacancy Formation in Lead Niobate

  Oral-In-person

  March 19, 2026, 8:00 AM – March 19, 2026, 8:12 AM

  Presenters

  • Daniel Hickox-Young

    • Augsburg University

  Authors

  • Jake O'Hara

  • Jonathan Auckenthaler

    • Augsburg University

  • Daniel Olds

  • Hayden Evans

  • Robin Macaluso

  • Geneva Laurita

    • Bates College

  • Daniel Hickox-Young

    • Augsburg University

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• Turning Disorder into Quantum Devices: Mechanistic Insights into Spin-Defect Formation and Control in Wide-Bandgap Semiconductors

  Invited-In-person · Invited

  March 19, 2026, 8:12 AM – March 19, 2026, 8:48 AM

  Publication: [1] Lee, E.M.Y., et al. Stability and molecular pathways to the formation of spin defects in silicon carbide. Nat Commun 12, 6325 (2021).
  [2] Singsen, S., To, S., Yu, A., and Lee, E.M.Y. Molecular origins of charge-state stability in diamond spin defects at aqueous interfaces. In preparation (2025)
  

  Presenters

  • Elizabeth Lee

    • University of California, Irvine

  Authors

  • Elizabeth Lee

    • University of California, Irvine

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• Doping-Controlled Magnetization in 1D and 2D Organic Semiconductors

  Oral-In-person

  March 19, 2026, 8:48 AM – March 19, 2026, 9:00 AM

  Presenters

  • Mohammed Malik

    • North Carolina State University

  Authors

  • Mohammed Malik

    • North Carolina State University

  • Abhradeep Sarkar

    • North Carolina State University

  • Amiya Paul

    • North Carolina State University

  • Raja Ghosh

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• Engineering Paramagnetic Spin Centers in Chemically Doped Organic Semiconductor.

  Oral-In-person

  March 19, 2026, 9:00 AM – March 19, 2026, 9:12 AM

  Publication: 1. Preprint version 1: https://doi.org/10.26434/chemrxiv-2025-hn0gf
  2. Preprint version 2: https://doi.org/10.26434/chemrxiv-2025-hn0gf-v2

  Presenters

  • Amiya Paul

    • North Carolina State University

  Authors

  • Amiya Paul

    • North Carolina State University

  • Mohammed Malik

  • Raja Ghosh

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• Exploring p-type dopants in the Zintl phosphide AM₂P₂ solar absorbers

  Oral-In-person

  March 19, 2026, 9:12 AM – March 19, 2026, 9:24 AM

  Presenters

  • Yagmur Coban

    • Dartmouth College

  Authors

  • Yagmur Coban

    • Dartmouth College

  • Zhenkun Yuan

    • Dartmouth College

  • Shaham Quadir

  • Smitakshi Goswami

  • Maria Klymenko

  • Gideon Kassa

  • Will Scheideler

  • Jifeng Liu

  • Sage Bauers

    • National Renewable Energy Laboratory

  • Geoffroy Hautier

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• Molecular-beam epitaxy of Sb₂Te₃-based alloys via metallic nucleation layers

  Oral-In-person

  March 19, 2026, 9:24 AM – March 19, 2026, 9:36 AM

  Presenters

  • Soren Hellyer

    • University of Michigan

  Authors

  • Soren Hellyer

    • University of Michigan

  • Yury Turkulets

    • University of Michigan

  • Hailey McKenna

    • University of Michigan

  • Jesus Herrera

  • Avelo Cohen

  • Abby Liu

    • University of Michigan

  • Rachel Goldman

    • University of Michigan

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• Role of divacancy in adsorption behavior of transition metal atoms on monolayer MoS₂ based on first-principles calculations

  Oral-In-person

  March 19, 2026, 9:36 AM – March 19, 2026, 9:48 AM

  Presenters

  • Mia Son

    • University of Texas at Austin

  Authors

  • Mia Son

    • University of Texas at Austin

  • Brian Lee

    • University of Texas at Austin

  • Wennie Wang

    • University of Texas at Austin

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• Temperature-Dependent Ferroelectric Properties of Pristine and Defective ScₓAl₁₋ₓN: Insights from Ab Initio Molecular Dynamics

  Oral-In-person

  March 19, 2026, 9:48 AM – March 19, 2026, 10:00 AM

  Presenters

  • Shiva Prasad Poudel

    • University of Michigan

  Authors

  • Shiva Prasad Poudel

    • University of Michigan

  • Emmanouil Kioupakis

    • University of Michigan

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• Piezoelectric AlN-based alloys, a first-principles study of structures, thermodynamics and properties.

  Oral-In-person

  March 19, 2026, 10:00 AM – March 19, 2026, 10:12 AM

  Presenters

  • Laszlo Wolf

    • Colorado School of Mines

  Authors

  • Laszlo Wolf

    • Colorado School of Mines

  • Geoff Brennecka

    • Colorado School of Mines

  • Vladan Stevanovic

    • Colorado School of Mines

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• Doping in BiOCuS Material

  Oral-In-person

  March 19, 2026, 10:12 AM – March 19, 2026, 10:24 AM

  Presenters

  • Anna Berseneva

    • National Renewable Energy Laboratory (NREL)

  Authors

  • Anna Berseneva

    • National Renewable Energy Laboratory (NREL)

  • Rebecca Smaha

    • National Renewable Energy Laboratory (NREL)

  • Trevor Martin

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• The effect of point defects on the dielectric properties of semiconductor materials: structure, charge, and concentration.

  Oral-In-person

  March 19, 2026, 10:24 AM – March 19, 2026, 10:36 AM

  Publication: Planned Papers (titles provisional): Optical Properties of GaAs in the Presence of Point Defects, Dielectric Permittivity of GaAs with Realistic Defect Concentrations.

  Presenters

  • Stephen Fluckey

    • Los Alamos National Laboratory (LANL)

  Authors

  • Stephen Fluckey

    • Los Alamos National Laboratory (LANL)

  • Blas Uberuaga

    • Los Alamos National Laboratory (LANL)

  • Xiang-Yang Liu

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• Diffusive molecular dynamics simulations of boron diffusion in Si-B δ-layers

  Oral-In-person

  March 19, 2026, 10:36 AM – March 19, 2026, 10:48 AM

  Presenters

  • William Broker

    • Haverford College

  Authors

  • William Broker

    • Haverford College

  • Juan Mendez

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