dc.creator | Santana Andreo, Julia | es |
dc.creator | Márquez Cruz, Antonio Marcial | es |
dc.creator | Plata Ramos, José Javier | es |
dc.creator | Blancas, Ernesto J. | es |
dc.creator | González Sánchez, José Luis | es |
dc.creator | Fernández Sanz, Javier | es |
dc.creator | Nath, Pinku | es |
dc.date.accessioned | 2024-05-31T14:07:35Z | |
dc.date.available | 2024-05-31T14:07:35Z | |
dc.date.issued | 2024 | |
dc.identifier.citation | Santana Andreo, J., Márquez Cruz, A.M., Plata Ramos, J.J., Blancas, E.J., González Sánchez, J.L., Fernández Sanz, J. y Nath, P. (2024). High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites. ACS Applied Materials and Interfaces, 16 (4), 4606-4617. https://doi.org/10.1021/acsami.3c15741. | |
dc.identifier.issn | 1944-8244 | es |
dc.identifier.issn | 1944-8252 | es |
dc.identifier.uri | https://hdl.handle.net/11441/159564 | |
dc.description.abstract | Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, TE, materials can be considered a singular case in which not only one but three different transport properties are combined to describe their performance through their TE figure of merit, ZT. Despite the availability of high-throughput experimental techniques, synthesizing, characterizing, and measuring the properties of samples with numerous variables affecting ZT are not a cost- or time-efficient approach to lead this strategy. The significance of computational materials science in discovering new TE materials has been running in parallel to the development of new frameworks and methodologies to compute the electron and thermal transport properties linked to ZT. Nevertheless, the trade-off between computational cost and accuracy has hindered the reliable prediction of TE performance for large chemical spaces. In this work, we present for the first time the combination of new ab initio methodologies to predict transport properties with machine learning and a high-throughput framework to establish a solid foundation for the accurate prediction of thermal and electron transport properties. This strategy is applied to a whole family of materials, binary skutterudites, which are well-known as good TE candidates. Following this methodology, it is possible not only to connect ZT with the experimental synthetic (carrier concentration and grain size) and operando (temperature) variables but also to understand the physical and chemical phenomena that act as driving forces in the maximization of ZT for p-type and n-type binary skutterudites. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación PID2019-106871GB-I00, TED2021- 130874B-I00 | es |
dc.description.sponsorship | Red Española de Supercomputación QHS-2021-2-0022, QHS-2021-3-0025 | es |
dc.format | application/pdf | es |
dc.format.extent | 12 p. | es |
dc.language.iso | eng | es |
dc.publisher | American Chemical Society | es |
dc.relation.ispartof | ACS Applied Materials and Interfaces, 16 (4), 4606-4617. | |
dc.rights | Atribución 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | * |
dc.subject | Carriers | es |
dc.subject | DFT | es |
dc.subject | Grains | es |
dc.subject | Skutterudites | es |
dc.subject | Thermoelectrics | es |
dc.subject | Transport properties | es |
dc.title | High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/embargoedAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | PID2019-106871GB-I00 | es |
dc.relation.projectID | TED2021- 130874B-I00 | es |
dc.relation.projectID | QHS-2021-2-0022 | es |
dc.relation.projectID | QHS-2021-3-0025 | es |
dc.date.embargoEndDate | 2025-01 | |
dc.relation.publisherversion | https://doi.org/10.1021/acsami.3c15741 | es |
dc.identifier.doi | 10.1021/acsami.3c15741 | es |
dc.journaltitle | ACS Applied Materials and Interfaces | es |
dc.publication.volumen | 16 | es |
dc.publication.issue | 4 | es |
dc.publication.initialPage | 4606 | es |
dc.publication.endPage | 4617 | es |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | es |
dc.contributor.funder | Red Española de Supercomputación (RES) | es |