| Grant number: | 17/09077-7 |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| Start date: | February 01, 2018 |
| End date: | February 28, 2021 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Condensed Matter Physics |
| Principal Investigator: | Juarez Lopes Ferreira da Silva |
| Grantee: | Rafael Besse |
| Host Institution: | Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil |
| Associated scholarship(s): | 19/09276-5 - Ab Initio Design of van der Waals Heterostructures, BE.EP.DR |
Abstract In the past 15 years, the scientific community achieved significant advances in the study of two-dimensional (2D) materials. In particular, large investments were made in the study of graphene, which can be considered one of the greatest advances in materials science because it is a 2D material with atomic thickness. Although the technological applications involving graphene are currently limited, there are great expectations for the future, involving several 2D materials beyond graphene. That is, the large effort of the scientific community in the understanding of many graphene properties resulted in the interest in a new class of 2D materials which has vocation for applications in nanoelectronics. In the last years, the study of 2D chalcogenides has attracted great interest and revealed a vast potential for applications, due to the great variability of physical and chemical properties by effect of modification in its chemical composition. Because of the large quantity of 2D chalcogenides, it is of great interest to study van der Waals heterostructures, which combine different materials by stacking 2D layers bonded by the weak van der Waals interaction, and have a broad potential for applications. Despite several recent experimental studies, the atomistic understanding of the formation and properties of van der Waals heterostructures is still very limited, mainly due to the weak nature of the interaction between layers, which can affect the orientation of the layers and possible reconstructions of them. In this project, we have the goal to perform an ab-initio study, based on density functional theory, of the formation and properties of van der Waals heterostructures, using mainly chalcogenide compounds. The main goals are: (i) study of the structural, electronic and optical properties of layered crystalline solids that originate 2D materials, that is, it will basically be a broad study to identify 2D materials with potential for applications in nanoelectronic devices; (ii) study of the mechanisms which determine the formation and stability of van der Waals heterostructures and their structural, electronic and optical properties using the compounds selected in the first stage; (iii) study of effects of the substrate on the structural, electronic and optical properties in van der Waals heterostructures; (iv) study of electronic transport properties in van der Waals heterostructures. (AU) | |
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