M-cube

Welcome to the Materials Modeling and Microscopy (M-cube) group.

Update (3/4/2024):

• We are currently looking to fill three postdoctoral positions. For more information you can see the ad here.
• We have openings for 2-3 PhD students in Fall 2024. Contact Rohan to know more about the research topics.

Research in M-cube is focused on developing quantitative structure-property correlations in materials for energy applications. In order to do so, we use a synergistic combination of electronic structure calculations and aberration-corrected scanning transmission electron microscopy (STEM). We use the knowledge gained from this combination of theory and microscopy to design and optimize new materials with improved properties or even new functionalities. Some of the materials that we are currently interested in are complex oxides, compound semiconductors, 2D materials, and high entropy alloys for applications such as in electrocatalysis, solar cells, high-power electronics, and high-strength materials.

We use some of the fastest supercomputers, such as Stampede 2 at the Texas Advanced Computing Center, to perform the electronic structure calculations. For the atomic-resolution STEM imaging and spectroscopy, we use some of the most powerful electron microscopes, such as the Nion UltraSTEMs, at Oak Ridge National Laboratory. We collaborate extensively with materials chemists and electrochemists for synthesis and validation of the materials that we predict using theory and computation, and for subsequent atomic-structure characterization.

News

Transition metal dichalcogenide alloys and electrides works featured by XSEDE

February 4, 2021

John’s work, published in Advanced Materials, entitled “Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application” and Steven’s work, published in Journal of Materials Chemistry A, entitled “Layered electrides as fluoride intercalation anodes” were featured in XSEDE news. The electride story was also featured by other sites, including Phys.org and Futurity. Congratulations John and Steven, and Thank […]

Epsilon-Ga2O3 work makes into “highly cited, highly read research” in APL

September 25, 2020

Sung’s article on “Epitaxial engineering of polar ε-Ga2O3 for tunable two-dimensional electron gas at the heterointerface” makes it into the list of “Highly Cited, Highly Read Research in Semiconductors” in Applied Physics Letters. Congratulations Sung on a beautiful work!

Congratulations Ben!

August 21, 2020

Ben successfully defended his Masters thesis entitled “First-principles investigation of doping and alloying of β-Ga2O3”. Keeping up with the M-cube tradition, his defense was also online. Ben, best wishes on new adventures!

WashU engineers, collaborators make new 2D alloys designed on supercomputers

May 27, 2020

John’s work, published in Advanced Materials, entitled “Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application” was featured in McKelvey Engineering news.

Congratulations Dr. Hartman!

April 4, 2020

Congratulations to Dr. Steven Hartman, the first PhD graduate from M-cube. Steven has set many firsts for the group, including being the first IMSE (and M-cube) PhD student to defend his thesis online through Zoom. This was due to the Covid-19 situation. Steven, best wishes for your next adventure in the beautiful Los Alamos area!