Aryan R's Senior Project Blog

Project Title: A Preliminary Characterization of the Newly Synthesized Filled Skutterudites Sm3Ru4Sn13−xGex BASIS Advisor: Dr. Georgi Internship Location: Arizona State University Onsite Mentor: Antia Sanchez Botana

Project Abstract

Filled skutterudites exhibit excellent thermoelectric performance, making them promising candidates for waste heat recovery and energy-efficiency applications. However these materials, especially those with compounds of form Ln₃M₄X₁₃ (Ln = Sm, Pr) remain largely underexplored despite their potential for exhibiting novel electronic and magnetic behaviors. In an attempt to bridge this knowledge gap, this study presents the first structural and physical characterization of the newly synthesized filled skutterudite Sm3Ru4Sn13 and Sm3Ru4Sn11Ge2, which were produced using metal flux synthesis. Through the use of Quantum Espresso on the Sol Supercomputer, we employ density functional theory (DFT) calculations to create and analyze band structures and projected density of states (PDOS), providing deeper insights into the electronic landscape of these materials. Additionally, these calculations will be applied to solid solution variants of the materials, with the aim of understanding local symmetry changes within the structure. Given that these specific skutterudites have never been structurally or physically analyzed before, our work represents a foundational step in bridging the gap between synthesis and application. By elucidating their fundamental properties, we aim to expand the design space for novel electronic materials and pave the way for future advancements in AI acceleration, neuromorphic computing, and other emerging technologies.