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Computational Study of Electronic Properties of 2D Materials


Shodor > NCSI > XSEDE EMPOWER > XSEDE EMPOWER Positions > Computational Study of Electronic Properties of 2D Materials

Status
Completed
Mentor NameSantosh KC
Mentor's XSEDE AffiliationResearch Allocation
Mentor Has Been in XSEDE Community3-4 years
Project TitleComputational Study of Electronic Properties of 2D Materials
SummaryIn this project, we investigate the structural, electronic and optical properties of 2D materials based on Density Functional Theory (DFT). The electronic and optical properties can be extended using many body approaches such as GW method. In addition, we will study the effect of layer thickness, single layer properties. Both non-magnetic such as transitional metal dichalcogenides (TMDs) and magnetic layered materials such as transition metal halides will be studied. The cleavage energy will be calculated that will indicate the cleavability to single layer or few layers using mechanical exfoliation technique similar to graphene or other two-dimensional materials. The detailed atomic, electronic and optical properties will be studied.
Job Description-Student will study structure-properties of 2D materials
-Perform DFT calculation
-Literature review
-Analysis data and interpret the results
-prepare report (document, slides)
-weekly research updates
-collaborate with other members
Computational ResourcesStudents will use XSEDE Stampede or bridges-2.
Contribution to CommunityThis project will provide the training undergraduate students in the area of materials modeling and simulation.
This will broaden their knowledge, skills and understanding. They will understand the use of HPC and DFT softwares.
Such program might motivate underrepresented minorities in undergraduate student and join in graduate programs, and computational research.
Position TypeApprentice
Training PlanStudents will get training for the overall success in the project.
- they will learn basics of underlying physics, materials
-They will get training on using HPC resources
-They will get training on how to use the computational tools
-They will get suggestions, feedback and mentorship from PI
-Students will get regular guidance and feedback
-They will get change to discuss in weekly group meetings.
Student Prerequisites/Conditions/QualificationsIntroduction to materials science and engineering or basic physics courses Basic proficiency with Linux, python or MATALAB or any one programming languages, basics of HPC
DurationSemester
Start Date09/01/2021
End Date12/01/2021

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