Subproject for Participant Support Costs # SP0029921

  • Jona, Kemi (Other)

Project: Research project

Project Details


The career-development plan (CDP) is a synergistic research, education, and outreach program
that focuses on the design of functional electronic behavior in transition metal (TM) oxyfluorides
using oxygen/fluorine substitution and ordering. Combinations of applied group theory, informatics,
and ab initio density functional theory calculations will: (1) Advance new theoretical methods
to establish structure-function axioms for how anion order can be used to direct crystal structure
and properties. (2) Formulate a quantitative theory of structure stability based on understanding
the ligand sublattice symmetry and local bonding interactions within individual polyhedral.
(3) Understand the electronic consequences of the MO_{x}F_{6-x} coordination topologies, and
establish control over geometry to direct orbital energies and non-linear optical behavior.
(4) Implement an ensemble educational plan (EEP) to foster awareness, understanding, and appreciation of advanced technology materials and data-driven scientific methods. The EEP will build cognitive skills through an emphasis on cause/effect relationships that are axiomatic to the research
Intellectual Merit:
This research addresses problems in directing the structure and electronic properties of TM
oxides. Conventional routes to direct the responses primarily rely on cation substitution
and interfacial effects in thin films/superlattices, which offer limited control owing to
a single (oxygen) anion--this makes materials discovery challenging. Remarkably, ligand (anion)
engineering with TM-(O,F) polyhedral building blocks remains to be fully exploited for property
control/design, especially in these materials which already find use in energy generation
and storage, phosphors, and catalysis. Success in this program will produce new knowledge
underlying crystal stability, chemical bonding, and electronic behavior. It will articulate
predictive rules for selecting new oxyfluorides, making it transformative in accelerating
discovery, enabling an unprecedented expansion of compounds with varying electronic functions.
The PI has ongoing collaborations with leading experts in oxyfluoride synthesis and characterization;
understanding derived here will stimulate experimental methods and vice versa. It naturally
extends the PI’s line of structure-driven materials research, and builds on his expertise
in combining multiple theoretical approaches, which has generated both publications and invited
reviews in prestigious journals.
Broader Impacts:
The CDP will impact scientific discovery and the teaching and training of both students from
9-16 and high school teachers. Continued investigation of known materials, while valuable,
is inadequate to formulate strategies for deterministic property control. Knowledge obtained
here will facilitate the selection/design of materials with tunable electronic states. It
will benefit society by advancing the repertoire of structure-based design strategies to control
electronic structure, which could lead to discovery of higher voltage redox couples for better
performing energy storage/conversion systems, materials for transparent electronics, and optical
technologies relying on laser generated light. Ultimately, interactions with experimental
groups will lead to the discovery of functional properties in structurally and chemically
more complex (hybrid) in/organic materials than those proposed.
The EEP will impact the next-generation workforce by broadening STEM participation, endowing
students and teachers
Effective start/end date6/1/155/31/21


  • National Science Foundation (DMR-1454688)


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