cience

Hydrogen has been proposed to be a clean and carbon-neutral next-generation energy carrier. Compared with curretnyl used steam reforming, water electrolysis represents a cleaner and more sustainable approach to hydrogen generation, but is underdeveloped. To deploy electrolyzers on a large scale and to make the electrolyzed hydrogen fuel economically competitive, it is important to develop nexpensive, earth-abundant electrocatalysts to promote the hydrogen evolution reaction (HER). We are working on transition metal phosphide, silicide, and boride catalysts. This research is supported by NSF CHEM CCAT program.

Binary tetrel-pnicitdes are layered v-d-W materials with exciting properties. Unlike phosphorene and realted materials, silicon- and germanium-pnictides are stable in acidic solutions which open possibilities for flux growth of large crystals using molten metals. Ternary metal tetrel-pnictides exhibit fascinating diversity of sructural motifs and plethora of properties. Polymorphism induced by preferential chemical bonding, ionic conductivity, and non-centrosymmetric semiconductors with non-linear optical properties are examples of areas we are interested in.

Hybrid Fe-chalcogenide materials are a suitable platform to develop novel magnetic materials via understanding the structure-properties relationships. This project is devoted to (i) enhancing the solvothermal synthetic capabilities by developing novel synthetic techniques, and (ii) the sustainable synthesis of metastable functional materials. We expect that the developed synthesis methods will stabilize metastable functional materials with unprecedented composition, structural fragments, and properties which are not attainable by traditional high-temperature solid state syntheses. This research is supported by NSF DMR SSMC program.

The discovery and development of novel altermagnetic materials require a comprehensive understanding of the intricate interplay among crystallographic symmetry, structural chemistry, electronic bonding, and synthesizability. We integrate advanced computational methods with experimental synthesis and characterization. By enabling a comprehensive evaluation across multicomponent design spaces, our approach seeks to predict and develop magnetic materials with unprecedented combinations of properties. This research is supported by DOE EPSCoR program.

All solid state lithium batteries are widely believed to be the critical advancement necessary to enable plug-in electric vehicles to ultimately replace internal combustion engine vehicles. So far, progress has been limited by the insufficient performance of solid electrolytes. In this project, we combine the skill sets of two research groups in inorganic synthesis and characterization of sulfur-bearing phases (Kovnir) and in electrochemical measurements and characterization and battery assembly (Martin) to investigate new solid Li-ion conductors. This research is supported by NSF CBET EAGER program.

While most semiconductors and solar cell materials have been discovered serendipitously we demonstrated that a new approach combining first principles high-throughput screening tightly integrated with experiments can lead to the discovery of new high-performance semiconductors. We computationally discovered an entirely new family of Zintl-based semiconductors of formula AM2P2 (A = Ca, Sr, Ba; M = Mg, Zn, Cd) showing promising band gaps values in the visible, attractive transport properties and favorable defects. The follow-up experiment confirmed the attractive properties and especially the long carrier lifetime. Further understanding these new emerging Zintl semiconductors as well as evolving our materials discovery process are the subjects of the ongoing research. This research is supported by DOE Clean Energy program.