Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity
We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the results obtained from the DFT+U simulations. Two competitive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, have been considered at different positions within the crystalline lattic...
| Autores: | ; |
|---|---|
| Tipo de documento: | Artigo |
| Estado: | Published version |
| Data de publicação: | 2016 |
| País: | Ecuador |
| Recursos: | UTPL |
| Repositório: | Repositorio Universidad Técnica Particular de Loja |
| OAI Identifier: | oai:dspace.utpl.edu.ec:123456789/18727 |
| Acesso em linha: | http://dspace.utpl.edu.ec/handle/123456789/18727 |
| Nível de acesso: | Acesso aberto |
| Palavra-chave: | SnO2 H-doping DFT |
| _version_ | 1878407318158180352 |
|---|---|
| author | Stashans, A. |
| author2 | Villamagua Conza, L. |
| author2_role | author |
| author_browse | Stashans, A. Villamagua Conza, L. |
| author_facet | Stashans, A. Villamagua Conza, L. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| description | We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the results obtained from the DFT+U simulations. Two competitive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, have been considered at different positions within the crystalline lattice in order to find out the equilibrium configurations and to analyze corresponding density of states (DOS) patterns along with the electron localization function (ELF). It has been demonstrated that hydrogen could be solely responsible for the n-type conductivity whereas the oxygen vacancy appears to have not a notable influence upon it. The computational analysis is backed up by some experimental data for undoped tin dioxide |
| eu_rights_str_mv | openAccess |
| format | article |
| id | EC_e2ad507cf8bae73fd55be44b0135cbce |
| identifier_str_mv | doi: 10.1063/1.4968832 21583226 |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| network_acronym_str | EC |
| network_name_str | Ecuador |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/18727 |
| publishDate | 2016 |
| publishDateSort | 2016 |
| publisher | AIP Advances |
| publisherStr | AIP Advances |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| spelling | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity Stashans, A. Villamagua Conza, L. SnO2 H-doping DFT We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the results obtained from the DFT+U simulations. Two competitive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, have been considered at different positions within the crystalline lattice in order to find out the equilibrium configurations and to analyze corresponding density of states (DOS) patterns along with the electron localization function (ELF). It has been demonstrated that hydrogen could be solely responsible for the n-type conductivity whereas the oxygen vacancy appears to have not a notable influence upon it. The computational analysis is backed up by some experimental data for undoped tin dioxide AIP Advances doi: 10.1063/1.4968832 21583226 http://dspace.utpl.edu.ec/handle/123456789/18727 |
| spellingShingle | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity Stashans, A. SnO2 H-doping DFT |
| status_str | publishedVersion |
| title | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| title_full | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| title_fullStr | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| title_full_unstemmed | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| title_short | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| title_sort | Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity |
| topic | SnO2 H-doping DFT |
| topic_facet | SnO2 H-doping DFT |
| url | http://dspace.utpl.edu.ec/handle/123456789/18727 |