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Ab-initio study of the structural, electronic, and optical properties of van der Waals heterostructures

Grant number: 17/09077-7
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): February 01, 2018
Effective date (End): February 28, 2021
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Rafael Besse
Home 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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Scientific publications (9)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; DA SILVA, AUGUSTO C. H.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2. Journal of Physical Chemistry C, v. 122, n. 47, p. 27059-27069, . (17/11631-2, 17/09077-7)
BASTOS, CARLOS M. O.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.; SIPAHI, GUILHERME M.. Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements. PHYSICAL REVIEW MATERIALS, v. 3, n. 4, . (17/11631-2, 17/09077-7)
OZORIO, MAILDE S.; SRIKANTH, MALLADI; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI(3) perovskites. Physical Chemistry Chemical Physics, v. 23, n. 3, p. 2286-2297, . (17/11631-2, 18/16801-6, 17/09077-7, 18/21401-7)
BESSE, RAFAEL; SILVEIRA, V, JULIAN F. R.; JIANG, ZEYU; WEST, DAMIEN; ZHANG, SHENGBAI; DA SILVA, JUAREZ L. F.. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures. 2D MATERIALS, v. 8, n. 4, . (19/09276-5, 17/09077-7, 17/11631-2, 18/21401-7)
CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; SILVEIRA, JULIAN F. R. V.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. First-principles insights into the role of edges in the binding mechanisms of Au-4 clusters on MoSe2 nanoflakes. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 126, . (18/21401-7, 17/11631-2, 17/09077-7)
BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides Based on Fe, Co, Ni, and Cu Groups and Their van der Waals Heterostructures. ACS APPLIED ENERGY MATERIALS, v. 2, n. 12, p. 8491-8501, . (17/09077-7, 17/11631-2)
DA SILVA, AUGUSTO C. H.; CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation. Physical Chemistry Chemical Physics, v. 21, n. 41, p. 23076-23084, . (17/09077-7, 17/11631-2)
BESSE, RAFAEL; CATURELLO, NAIDEL A. M. S.; BASTOS, CARLOS M. O.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F.. Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory. Journal of Physical Chemistry C, v. 122, n. 35, p. 20483-20488, . (13/15112-9, 17/11631-2, 17/09077-7)
SILVEIRA, V, JULIAN F. R.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. Stacking Order Effects on the Electronic and Optical Properties of Graphene/Transition Metal Dichalcogenide Van der Waals Heterostructures. ACS APPLIED ELECTRONIC MATERIALS, v. 3, n. 4, p. 1671-1680, . (17/09077-7, 18/21401-7, 17/11631-2)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
BESSE, Rafael. Ab initio study of structural, energetic, and electronic properties of two-dimensional transition metal dichalcogenides. 2021. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Física de São Carlos (IFSC/BT) São Carlos.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.