| Texto completo | |
| Autor(es): |
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]
Número total de Autores: 7
|
| Afiliação do(s) autor(es): | [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
Número total de Afiliações: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Physical Chemistry Chemical Physics; v. 22, n. 37, p. 21147-21157, OCT 7 2020. |
| Citações Web of Science: | 4 |
| Resumo | |
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) | |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |