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Ab initio design of van der Waals heterostructures

Grant number: 19/09276-5
Support type:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): October 01, 2019
Effective date (End): September 30, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Juarez Lopes Ferreira da Silva
Grantee:Rafael Besse
Supervisor abroad: Shengbai Zhang
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Local de pesquisa : Rensselaers Polytechnic Institute, United States  
Associated to the scholarship:17/09077-7 - Ab-initio study of the structural, electronic, and optical properties of van der Waals heterostructures, BP.DR

Abstract

Two-dimensional materials have been intensively investigated in the past years, owing to their exceptional properties, with great potential for several applications and for the study of new phenomena. Transition metal dichalcogenides have particularly attracted great interest, mostly because of the abundance of accessible compositions, allowing a wide variety of properties. However, the number of synthesized two-dimensional materials has been constantly expanding, and goes beyond the compositions and structures of transition metal dichalcogenides. The knowledge about this library of materials can be applied to select candidates for the design of van der Waals heterostructures, combining different monolayers. Therefore, there is a great interest in developing a deeper understanding of the properties of these heterojunctions and in the development of novel heterostructures with optimal properties. The goal of this project is to employ first-principles electronic structure calculations to design and investigate properties of van der Waals heterostrucutres formed with the combination of transition metal dichalcogenides and ohter two-dimensional materials.