NCSI: Structural and Electronic Properties of Borophene and B2C over H-terminated Diamond (100) Heterostructures

Status	Completed
Mentor Name	Michael Groves
Mentor's XSEDE Affiliation	Research and Education Allocation
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Structural and Electronic Properties of Borophene and B2C over H-terminated Diamond (100) Heterostructures
Summary	Diamond is an ultra-wide bandgap (UWBG) semiconductor with the highest breakdown field and carrier mobility, making it an attractive material of choice for next-generation high-speed and highpower electronic and RF device applications. Recent studies suggest using a thin layer of 2D materials as the gate dielectric layer to mitigate the limitations of oxide-based acceptor layers. This work will explore the electronic properties of borophene and B2C 2D materials as an acceptor layer
Job Description	1) Calculate relaxed structures of borophene and B2C over diamond(100) surfaces 2) Calculate electronic properties of these relaxed materials 3) Begin to prepare a manuscript intended to be submitted to a peer-reviewed journal
Computational Resources	A research supplement will be requested on Expanse and some of those resources will be used for this project.
Contribution to Community	The student intended for this project is an underrepresented minority woman. This project will expand the participation of HPC training to to groups traditionally underrepresented in HPC.
Position Type	Apprentice
Training Plan	The student will regularly meet with the mentor once a week to present results and plan for the upcoming week. During these meetings we will discuss how to perform the calculations necessary to complete the tasks for the upcoming week. These meetings will be supplemented by ad-hoc meetings whenever the student needs guidance. Training on how to use the density functional theory software will occur on our modest, local HPC cluster before transitioning to XSEDE resources for publication quality calculations.
Student Prerequisites/Conditions/Qualifications	-Has performed a GPAW calculation on HPC resources
Duration	Semester
Start Date	08/17/2021
End Date	01/03/2022