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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

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Author(s):
Tromer, Raphael M. [1, 2, 3] ; Freitas, A. [3] ; Felix, Isaac M. [3] ; Mortazavi, Bohayra [4] ; Machado, L. D. [3] ; Azevedo, S. [5] ; Pereira, Luiz Felipe C. [6, 3]
Total Authors: 7
Affiliation:
[1] Univ Estadual Campinas, Appl Phys Dept, BR-13083970 Campinas, SP - Brazil
[2] Univ Estadual Campinas, Ctr Computat Engn & Sci, BR-13083970 Campinas, SP - Brazil
[3] Univ Fed Rio Grande do Norte, Dept Fis, BR-59078970 Natal, RN - Brazil
[4] Leibniz Univ Hannover, Chair Computat Sci & Simulat Technol, Dept Math & Phys, Appelstr 11, D-30157 Hannover - Germany
[5] Univ Fed Paraiba, CCEN, Dept Fis, BR-58051970 Joao Pessoa, Paraiba - Brazil
[6] Univ Fed Pernambuco, Dept Fis, BR-50670901 Recife, PE - Brazil
Total Affiliations: 6
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 22, n. 37, p. 21147-21157, OCT 7 2020.
Web of Science Citations: 4
Abstract

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable duringab initiomolecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of meritZTof NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC