Materials Design Research

NREL's materials design research focuses on synthesis science, materials search, and design principles

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).

Chart showing the reaction coordinate and energy related to kinetic synthesis

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 NitridesNature 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).

Chart of materials characterization

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).

Flowchart showing defect tolerant and defect tolerant materials

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 SuperlatticesNano Letters (2020).

Images of material lattices


Materials design work is funded by the U.S. Department of Energy through the Office of Science's, Basic Energy Sciences:

The objective of this project is to gain a fundamental understanding and control of the synthesis of new metastable, yet long-lived ternary nitride materials under non-equilibrium conditions. The proposed approach to metastable ternary nitrides will use kinetic synthesis methods that lower energy barriers towards specific products.
The goal of this project is to develop a fundamental understanding of cation order parameter and its impact on properties in II-IV-V2 semiconductors, which have structure and properties similar to III-Vs, but with a doubled conventional unit cell size because group II and IV elements substitute for group III cations.
The Center for Next-Generation Materials by Design’s objective was to dramatically transform the discovery of functional energy materials through multiple-property search, incorporation of metastable materials into predictive design, and the development of theory to guide materials synthesis.
The Center for Inverse Design developed and utilized a new approach to material science. As shown in the figure below, rather than using the conventional direct approach ("Given the structure, find the electronic properties"), we used a "materials by inverse design" approach ("Given the desired property, find the structure").