First-principles statistical investigation of thermodynamic behavior with excitonic effects in Mo <sub> 1− <i>x</i> </sub> W <sub> <i>x</i> </sub> Se <sub>2</sub> alloys through a data-driven workflow approach
We investigate the thermodynamic stability of the Mo 1− x W x Se 2 alloy at the atomistic level and introduce an innovative cost-effective protocol for predicting and characterizing its optoelectronic properties, explicitly incorporating excitonic effects.
Authors
- Maurício J. Piotrowski (ORCID: https://orcid.org/0000-0003-3477-4437)
- Celso R. C. Rêgo (ORCID: https://orcid.org/0000-0003-1861-2438)
- Ingrid D. Barcelos (ORCID: https://orcid.org/0000-0002-5778-7161)
- Diego Guedes‐Sobrinho (ORCID: https://orcid.org/0000-0002-3313-2822)
- Danilo Neves Silveira (ORCID: https://orcid.org/0000-0001-6343-5560)
- Wolfgang Wenzel (ORCID: https://orcid.org/0000-0001-9487-4689)
- Alexandre C. Dias (ORCID: https://orcid.org/0000-0001-5934-8528)
- Ana Carolina Ferreira de Brito (ORCID: https://orcid.org/0000-0002-7878-7451)
- Andréia Luísa da Rosa (ORCID: https://orcid.org/0000-0002-2780-6448)
- Carlos M. O. Bastos (ORCID: https://orcid.org/0000-0002-9988-5202)
Institutions
- Karlsruhe Institute of Technology (DE)
- Universidade de Brasília (BR)
- Universidade Federal de Pelotas (BR)
- Institute of Physics (AZ)
- Brazilian Center for Research in Energy and Materials (BR)
- Universidade Federal do Paraná (BR)
- Universidade Federal de Goiás (BR)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ta02721g
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00