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Materials Informatics Lab
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A lab that uses computational science and information science to capture how atoms behave as crystals grow.
AboutAbout the lab
Capturing atomic-scale crystal growth with computational and information science
The Materials Informatics Lab (Kusaba Lab) studies how atoms move during crystal growth, the process by which semiconductors are made.
Because crystals grow in high-temperature gas or liquid phases, it is difficult to observe their atomic-scale behavior directly, and no one has yet seen the elementary growth processes.
Building on first-principles calculations and machine-learning interatomic potentials, the lab aims to capture these elementary growth processes inside the computer.
Approaching the problem from three perspectives (molecular dynamics, adsorption configurations, and elementary reaction rates), the lab investigates the growth of GaN (gallium nitride), a next-generation semiconductor.
Key terms
- Crystal growth
- The process in which atoms line up one by one in a regular arrangement to form a crystal. Semiconductors are made this way.
- Elementary process
- The individual processes within crystal growth: where atoms attach, how they move, and how they react.
- Molecular dynamics
- A method for simulating on a computer how atoms and molecules move on a high-temperature surface.
ResearchResearch themes
Semiconductors are made through crystal growth, in which atoms line up in regular arrangements, but because the elementary growth processes take place in high-temperature gas or liquid phases, they are difficult to observe directly. Using first-principles calculations and machine-learning interatomic potentials as a common foundation, the lab aims to capture these elementary growth processes inside the computer from three perspectives: molecular dynamics, adsorption configurations, and elementary reaction rates.
*Illustrative imageSurface reconstruction with coexisting Ga and H
GaN growth surfaces have been thought to be terminated by either Ga or H adsorption, with phase transitions between the two depending on conditions. The lab found that a reconstruction in which both coexist is thermodynamically more stable.
*Illustrative imageGaNH units that are lifted and move
The lab discovered that the Ga atom of a GaNH unit formed on the surface is lifted by NH and diffuses. This is one example of a picture that conventional static DFT could not capture.
*Illustrative imageDiffusion paths of GaNH opened and closed by hydrogen
A GaNH unit is held in place by its bond with a Ga atom in the topmost layer, and it cannot diffuse to sites covered with H. Because that H also moves to a neighboring site, the diffusion path was found to open and close.
*Illustrative imageDissociation and reunion of Ga and NH
The lab observed a GaNH unit dissociating into a Ga adatom and an adsorbed NH molecule, each moving independently across the surface, and then meeting again to re-form the GaNH unit.
MembersFaculty
- Associate ProfessorAkira Kusaba
VoicesStudent voices
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Silver surface crystal growth SEM” Fernando Estel / CC BY-SA 3.0 (cropped)
- Surface reconstruction with coexisting Ga and H: “Gallium crystals” en:user:foobar / CC BY-SA 3.0 (cropped)
- GaNH units that are lifted and move: “Crystal-GaN” Opto-p / Public domain (cropped)
- Diffusion paths of GaNH opened and closed by hydrogen: “Plessey Semiconductors Ltd GaN-on-Silicon microLED arrays on wafer” Palee93 / CC BY-SA 4.0 (cropped)
- Dissociation and reunion of Ga and NH: “Molecule 1 (PSF)” Pearson Scott Foresman / Public domain (cropped)
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