Topological non-crystalline materials: Electronic Transport

• Grant number: 24/22048-0
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: February 01, 2025
• End date: January 31, 2029
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Adalberto Fazzio
• Grantee: Pedro Henrique Sophia
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil
• Associated research grant: 23/09820-2 - Materials by design: from quantum materials to energy applications, AP.TEM

Abstract

Ab initio molecular dynamics has been employed to construct amorphous materials, involving thegeneration of an amorphous system within (i) periodic cells, (ii) using a constant volume orpressure ensemble, (iii) applying a thermal ramp to mimic experimental conditions, and (iv)employing a specific time step for dynamic evolution. These methods face challenges such as theneed for large periodic cells to avoid local ordering, increased computational costs with constantpressure ensembles, and limitations on simulating effects occurring on timescales of fractions ofa nanosecond. To address these challenges, this project aims to develop strategies and protocolsfor realistically constructing amorphous materials by combining ab initio molecular dynamics anddata science approaches. The construction of realistic amorphous systems is critical forinvestigating the electronic transport properties of disordered materials, including charge carriermobility, conductivity, and the role of localized states. Understanding these properties is essentialfor optimizing amorphous materials for use in energy-efficient electronic and spintronic devices.Additionally, these methods have broader applications beyond amorphous systems, enabling thestudy of phenomena in disordered crystalline materials such as high-entropy alloys and randomdefected systems, which are of great interest in materials science and engineering. By integratingelectronic transport analysis, this project bridges the gap between structural modeling andfunctional property prediction, advancing the design of novel materials for emerging technologies.