Atomic and electronic structure of cesium lead triiodide surfaces
| dc.contributor | Aalto-yliopisto | fi |
| dc.contributor | Aalto University | en |
| dc.contributor.author | Seidu, Azimatu | en_US |
| dc.contributor.author | Dvorak, Marc | en_US |
| dc.contributor.author | Rinke, Patrick | en_US |
| dc.contributor.author | Li, Jingrui | en_US |
| dc.contributor.department | Department of Applied Physics | en |
| dc.contributor.groupauthor | Computational Electronic Structure Theory | en |
| dc.date.accessioned | 2021-03-10T07:27:36Z | |
| dc.date.available | 2021-03-10T07:27:36Z | |
| dc.date.issued | 2021-02-21 | en_US |
| dc.description | | openaire: EC/H2020/676580/EU//NoMaD | |
| dc.description.abstract | The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3) is studied. Using first-principles methods, we investigate the atomic and electronic structure of cubic (α) and orthorhombic (γ) CsPbI3. For both phases, we find that CsI-termination is more stable than PbI2-termination. For the CsI-terminated surface, we then compute and analyze the surface phase diagram. We observe that surfaces with added or removed units of nonpolar CsI and PbI2 are most stable. The corresponding band structures reveal that the α phase exhibits surface states that derive from the conduction band. The surface reconstructions do not introduce new states in the bandgap of CsPbI3, but for the α phase, we find additional surface states at the conduction band edge. | en |
| dc.description.version | Peer reviewed | en |
| dc.format.extent | 11 | |
| dc.format.mimetype | application/pdf | en_US |
| dc.identifier.citation | Seidu, A, Dvorak, M, Rinke, P & Li, J 2021, 'Atomic and electronic structure of cesium lead triiodide surfaces', Journal of Chemical Physics, vol. 154, no. 7, 074712. https://doi.org/10.1063/5.0035448 | en |
| dc.identifier.doi | 10.1063/5.0035448 | en_US |
| dc.identifier.issn | 0021-9606 | |
| dc.identifier.issn | 1089-7690 | |
| dc.identifier.other | PURE UUID: 6fb94b59-5edd-4409-a302-4a7e6bc7656a | en_US |
| dc.identifier.other | PURE ITEMURL: https://research.aalto.fi/en/publications/6fb94b59-5edd-4409-a302-4a7e6bc7656a | en_US |
| dc.identifier.other | PURE FILEURL: https://research.aalto.fi/files/56801567/Seidu_Atomic.5.0035448_1.pdf | |
| dc.identifier.uri | https://aaltodoc.aalto.fi/handle/123456789/102971 | |
| dc.identifier.urn | URN:NBN:fi:aalto-202103102257 | |
| dc.language.iso | en | en |
| dc.publisher | American Institute of Physics | |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD | en_US |
| dc.relation.fundinginfo | We acknowledge the computing resources by the CSC-IT Center for Science, the Aalto Science-IT project, and Xi’an Jiaotong University’s HPC Platform. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract No. DE-AC02-06CH11357. We further acknowledge funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 676580 [The Novel Materials Discovery (NOMAD) Laboratory], the Väisälä Foundation as well as the Academy of Finland through its Centres of Excellence Programme (Grant No. 284621), its key project funding scheme (Grant No. 305632), and Project No. 316347. | |
| dc.relation.ispartofseries | Journal of Chemical Physics | en |
| dc.relation.ispartofseries | Volume 154, issue 7 | en |
| dc.rights | openAccess | en |
| dc.title | Atomic and electronic structure of cesium lead triiodide surfaces | en |
| dc.type | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä | fi |
| dc.type.version | publishedVersion |