Research

Research Portfolio: Retrosynthetic materials design

Our research bridges the gap between computational materials prediction and physical realization. We develop novel synthetic methodologies to decode the reaction mechanisms, transient intermediates, and kinetic pathways that dictate crystal topology. By coupling precise chemical design with advanced in situ characterization, we map how local building blocks assemble into extended inorganic networks. Ultimately, we aim to establish design rules that enable functional materials to be synthesized on demand.

Research themes

Synthesis-by-design

Predictive design rules for extended solids

Comparison of kinetic and thermodynamic effects in organic synthesis, flux synthesis, and solid-state synthesis
Examples of crystal structures and molecular fragments changing with basicity, temperature, and sodium iodide
Molecular fragments connecting and condensing into extended structures

In molecular chemistry, retrosynthesis succeeds because well-defined fragments assemble under precise kinetic control. Extended inorganic solids present a fundamentally different challenge: their formation is typically driven by bulk thermodynamics, masking the underlying reaction pathways. We are bridging this gap by applying molecular logic to solid-state synthesis.

By utilizing high-temperature molten fluxes as actively reactive media, we depolymerize extended solids into discrete, solvated clusters. Systematically tuning the basicity, temperature, and composition of these fluxes allows us to control the speciation of transient inorganic building blocks. As we track the evolution of these species from isolated motifs to extended macroscopic networks, we directly link solution-state conditions to final crystal topologies. Ultimately, by uncovering how specific coordination environments imprint themselves onto extended materials, we are writing the predictive design rules for solid-state synthesis.

Modular assembly

Restacking fragments to tune electronic behavior

α-CuSe

Fermi surface

β-CuSe

Fermi surface

Our synthesis-by-design approach provides unprecedented molecular-level control over the assembly of extended solids. By directing which solvated fragments are present during synthesis, we can fundamentally alter how inorganic units restack.

We use the transition from α-CuSe to β-CuSe as a conceptual showcase for this approach. By suppressing the formation of triangular Cu–Se units, we drive the assembly of β-CuSe, composed entirely of tetrahedral coordination environments, despite maintaining a similar selenium sublattice. This represents a powerful example of a coordination isomer in an extended solid. Restacking the lattice with purely tetrahedral motifs drastically alters the electronic band structure, resulting in a fundamentally distinct Fermi surface with new nesting properties.

Materials-by-design

Quantum states via structural control

Crystal structures of KNi4S2 and Ni2S with Ni9 cluster molecular orbital views
Band structures comparing Dirac cones in KNi4S2 with flat bands in Ni2S

The ability to manipulate extended inorganic networks at the molecular level unlocks new pathways for engineering quantum materials. We utilize synthetic and topochemical methods to precisely tune composition, creating functional "quantum switches" within solid-state lattices. For example, in the layered chalcogenide K1-xNi4S2, we demonstrated the coexistence of Dirac cones and flat bands, achieved entirely without a conventional kagome lattice.

By systematically extracting potassium, we can drive a dramatic phase evolution, transitioning the material from a topological Dirac metal into a flat-band antiferromagnet. This demonstrates how rational compositional tuning unlocks robust, predictive platforms for next-generation quantum materials.

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For full author lists, journal details, PDFs where available, and publication highlights, see the Publications page.