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From the atom up!

Our team is interested in engineering systems through defects and disorder on the picoscale (10-12 m). As the development and discovery of advanced systems and materials are needed to keep pace with the ever-changing societal demands. Instead of the trial and error approach, we utilize a multi-modal framework in-situ and feedback loops between 3D atomic coordinate information with picometer precision, state-of-the-art spectroscopy, and microscopy techniques with quantum mechanical computational methods to understand and discover new advanced materials from the atom up. Our group will focus on applications in thermal, energy, semiconductor, and quantum sciences.

Below is a figure of the feedback loops my research group will utilize to study materials in-situ. For more information about techniques used or previous work, refer to the Publications page.

Publicaitons

Research Topic Areas

Electrothermal stability and bonding of advanced semiconductors Design and discovery of low-dimensional quantum materials
Amorphous materials through the glass transition Complex oxides for energy applications
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sAET of Re-doped MoS2

3D atomic model of the Re-doped MoS2 monolayer determined by sAET, consisting of 1381 S (in yellow), 686 Mo (in blue), 21 Re atoms (in black) and 15 S vacancies (in pink). Compared to an ideal MoS2 atomic model (in white saturated colors), the experimental model shows 3D crystal defects, atomic displacements and full strain tensors of the 2D material. (Nat. Mater 19, pages 867–873 (2020))

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AET of an amorphous Pd nanoparticle

Experimental 3D atomic model of the amorphous Ta thin film. The reconstructed volume of the thin film consists of 6,615 disordered atoms (in blue) with several crystal nuclei of 1,669 atoms on the surface (in grey). (Nat. Mater. 21, pages 95–102 (2022))

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Techniques and methods

Atomic Electron Tomography (AET)

Atomic electron tomography, which combines high-resolution electron imaging with in-house computational algorithms, can achieve true three-dimensional quantitative atomic structures at picometer precision without assuming crystallinity. 

Science 353, aaf2157 (2016).

Quantitative Spectroscopy and Microscopy

The study of condensed phases has benefited from the advancements in electron, x-ray, and neutron scattering techniques. The high brightness from X-ray and neutron sources to aberration correctors, monochromators, and direct electron pixel detectors allow for the probe of structure, dynamics, and excitations. The majority of our work is performed on state-of-the-art microscopes on campus (UF Research Service Centers). But we will often travel to use national user facilities as well. 

Nanoscale Research Facility

Computational Methods

Our Team uses an array of classical and quantum simulation methods to study the atomistic chemistry and physics of materials, develop artificial intelligence and machine learning models, analyze data, and perform tomographic reconstructions. We commonly use modern GPU-accelerated density functional theory (DFT) software packages and excited-state molecular dynamics codes. The group has access to an abundance of high-performance GPUs and CPU cores on UF’s HiPerGator supercomputing cluster.

HiPerGator