NCSI: Computational Study of Electronic Properties of 2D Materials

Status	Completed
Mentor Name	Santosh KC
Mentor's XSEDE Affiliation	Research Allocation
Mentor Has Been in XSEDE Community	3-4 years
Project Title	Computational Study of Electronic Properties of 2D Materials
Summary	In 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 Resources	Students will use XSEDE Stampede or bridges-2.
Contribution to Community	This 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 Type	Apprentice
Training Plan	Students 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/Qualifications	Introduction to materials science and engineering or basic physics courses Basic proficiency with Linux, python or MATALAB or any one programming languages, basics of HPC
Duration	Semester
Start Date	01/03/2022
End Date	05/30/2022