Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/48427| Título: | Adsorption of H₂, O₂, H₂O, OH and H on monolayer MoS₂ |
| Autor(es): | Ferreira, Fábio Carvalho, Alexandra Moura, Ícaro J M Coutinho, José Ribeiro, R. M. |
| Palavras-chave: | Adsorption MoS2 DFT |
| Data: | 2018 |
| Editora: | Institute of Physics Publishing |
| Revista: | Journal of Physics: Condensed Matter |
| Resumo(s): | Hydrogen and hydrogen-containing gases are commonly used as reductants in chemical vapor deposition (CVD) growth of MoS<sub>2</sub>. Here, we consider the defects resulting from the presence of hydrogen during growth and the resulting electronically active defects. In particular, we find that the interstitial hydrogen defect is a negative-$U$ center with amphoteric donor and acceptor properties. Additionally, we consider the effects of the interaction with water and oxygen. The defects are analysed using density functional theory calculations. |
| Tipo: | Artigo |
| URI: | https://hdl.handle.net/1822/48427 |
| DOI: | 10.1088/1361-648X/aaa03f |
| ISSN: | 0953-8984 |
| Arbitragem científica: | yes |
| Acesso: | Acesso aberto |
| Aparece nas coleções: | CDF - CEP - Artigos/Papers (with refereeing) |
