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Engineering  |  FURI

Eugene Garay Agravante

Hometown: Mesa, Arizona, United States | Graduation Date: Spring 2020
Mechanical engineering

Utilizing Density Functional Theory to Compute the Efficacy of a Rippled Janus Structure for use in Optoelectronics

Research Theme: Energy
FURI: Fall 2020, Needs Review

The search for more efficient and effective optoelectronics gives hope to find a breakthrough technology that can vastly increase the practicality of green technologies. Through the study of Janus, asymmetric, atomic structures a new novel structure can be found that exhibits favorable properties for optoelectronics and nanoelectronics. Specifically, through the study of rippled, Janus, dichalcogenide structures through first principle methods a novel structure for use in photocatalysis can be found. Anticipated results include the bandgap energies and hydrogen binding energies of this structure.

Other Projects

Utilizing Density Functional Theory to Compute the Efficacy of a Practical Material for Industrial Direct Air Capture via a Copper Metal Organic Framework

Research Theme: Energy
FURI: Spring 2020

In this study, a possible answer to the growing problem of climate change is given via density functional theory calculations on a copper-based metal organic framework, more specifically on a copper MOF structure that is tailored to adsorb CO2 efficiently for use in direct air capture applications. This is done by optimizing the organic ligand that will be attached to the copper core structure which will then be tested with the DFT systems of NMPN and NODE. A high capacity for CO2 adsorption and constant adsorption enthalpy throughout the process is to be observed.

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