Materials Design Research

Synthesis Science

There are many computational predictions for which materials should be made for their interesting properties, but little theoretical guidance on how to make these materials. This research direction experimentally investigates synthesis pathways of stable and metastable materials, with a focus on kinetic control of the synthesis process.

For more information, see the following publications:

Combinatorial Synthesis of Magnesium Tin Nitride Semiconductors, J. Am. Chem Soc. (2020)

Novel Phase Diagram Behavior and Materials Design in Heterostructural Semiconductor Alloys, Science Advances (2017)

Thin Film Synthesis and Properties of Copper Nitride, a Metastable Semiconductor, Materials Horizon (2014).

Materials Search

Materials search efforts aim to grow and measure "new" materials that have never been reported. The characterization includes determining the chemical composition and crystallographic structure of the new materials as well as baseline electronic and optical properties. These experiments often follow first principles theoretical calculations of materials stability, performed by our collaborators.

For more information, see the following publications:

A Map of the Inorganic Ternary Metal Nitrides, Nature Materials (2019)

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using Inverse Design Approach, J. Am. Chem. Soc. (2013)

Design of Nitride Semiconductors for Solar Energy Conversion, Journal of Materials Chemistry A (2016).

Design Principles

Another aspect of our materials design work includes explaining the origins of enhanced/suppressed properties in prototypical functional materials, or their variation with composition and temperature. Such experiments are often coupled with atomistic simulations of materials properties performed by theory collaborators. This allows for distillation of design principles for guiding the discovery of new materials.

For more information, see the following publications:

Negative-Pressure Polymorphs Made by Heterostructural Alloying, Science Advances (2018)

Surface Origin of High Conductivities in Undoped In2O3 Thin-Films, Phys. Rev. Lett. (2012)

Defect Tolerant Semiconductors for Solar Energy Conversion, Journal of Physical Chemistry Letters (2014).

Layered Materials

Layered materials offer the opportunity to design material properties using interactions occurring at nanometer length scales. In principle, the 2-dimensional layers in these materials can be arbitrarily sequenced to optimize the heterostructure's properties for a given purpose.

While these van der Waals heterostructures have generated significant excitement in research communities, their conventional preparation cannot be easily employed in economic manufacturing environments. We are developing scalable, large-area synthesis science to prepare such heterostructures using conventional thin-film processing technology.

For more information, see Synthesis of Tunable SnS-TaS2 Nanoscale Superlattices, Nano Letters (2020).