Thermoelectric Materials Research
A novel formalism for extracting deformation potentials in complex materials using DFT/DFPT, reducing computational costs by 20× while maintaining ab initio accuracy. Enhanced ElecTra transport simulation software.
Research Projects
Computational materials science research and software development
High-Throughput Materials Screening
Performed high-throughput screening of Half-Heusler materials to identify novel candidates for thermoelectric, solar harvesting, topological insulator, and transparent conductor applications.
ElecTra Software Enhancement
Integrated overlap integrals for acoustic, non-polar phonon, and POP scattering mechanisms into ElecTra transport simulation software, significantly improving accuracy in transport property predictions.
Double Half-Heusler Alloys Study
Investigated thermoelectric properties of X₂Ni₂InSb (X=Zr/Hf) in ordered and disordered phases, demonstrating superior electronic transport in ordered structures.
Quasi-2D Materials (KMgBi)
Studied quasi-2D material with exceptional band anisotropy yielding ZT ∼ 2.21 for p-type, providing critical insights into flat bands and enhanced thermoelectric performance.
Topological Weyl Semimetals
Predicted simultaneous existence of topological Weyl semi-metal behavior and promising thermoelectric properties in Cu₂ZnGeTe₄ composite quantum material.
NbFeSb Transport Properties
Conducted highly accurate investigation of thermoelectric transport in half-Heusler NbFeSb using ElecTra BTE code, achieving excellent agreement with experimental results.
AI for Materials Science
Completed Post Graduate certification in AI/ML from UT Austin. Applying machine learning techniques to accelerate materials discovery and optimization workflows.
Exchange Bias in Magnetic Alloys
Proposed material platform (Pt- and Ni-doped cubic Mn₃In alloys) capable of simultaneously hosting large Exchange Bias and fully compensated ferrimagnetic behavior.