Detalhes bibliográficos
| Ano de defesa: |
2019 |
| Autor(a) principal: |
Goulart, Luiza Freitas |
| Orientador(a): |
Rossato, Jussane |
| Banca de defesa: |
Rupp, Caroline Jaskulski,
Mortari , Sergio Roberto |
| Tipo de documento: |
Dissertação
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Franciscana
|
| Programa de Pós-Graduação: |
Programa de Pós-Graduação em Nanociências
|
| Departamento: |
Biociências e Nanomateriais
|
| País: |
Brasil
|
| Palavras-chave em Português: |
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| Palavras-chave em Inglês: |
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| Área do conhecimento CNPq: |
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| Link de acesso: |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/801
|
Resumo: |
Phosphorus, as well as carbon, is a key element in the search for new nanostructures, among its allotropic forms, the black phosphorus, is the base material of black phosphorene. Black phosphorene is a two-dimensional nanomaterial, consisting of a layer formed only with phosphorus atoms, its main electronic characteristic is its semiconductor character. This nanomaterial has characteristics that allow its use in gas sensors. Formaldehyde, hydrogen cyanide and hydrogen sulfide are toxic gases that could cause damage to health, being extremely important the detection and monitoring of these. Thus, the aim of this study is to analyze the possibility of pristine and Si-, B-, N-doped phosphorene black, to be indicated as a sensor for formaldehyde, hydrocyanic acid, and hydrogen sulfide. In order to develop this study, Density Functional Theory was used, implemented in the SIESTA computational code. This study indicates that Si-doped black phosphorene reduces the phosphorene gap when compared to the pristine form. B-doped black phosphorene has an n-type semiconductor characteristic, while N-doped has a p-type semiconductor characteristic. In addition, it has been observed that doping black phosphorene with an odd number of these atoms exhibits different behavior than with an even number. The results found for the interactions between nanostructures and the studied gases indicate that the pristine black phosphorene weakly interact with the gases. However, B-doped black phosphorene can be indicated as a possible sensor for formaldehyde gas. While 2Si-doped black phosphorene can be indicated as possible sensor for the cyanide gas. These results open perspectives for the use of doped black phosphorene as a sensor for these gases. |
