First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer
The SCl<sub>2</sub>-metal-doped BP ML has been investigated using DFT calculations as implemented in the PWscf code of the Quantum ESPRESSO, and using PAW pseudopotential within the framework of the GGA-PBE and energy cutoff of 40Ry. The force components were smaller than 0.05 eV/Å and the Grimme-D2 scheme was considered. The Brillouin zone was sampled using a Monkhorst-Pack grid of 5 × 5 × 1 and 17 × 17 × 1 k-points for structural relaxations and electronic-properties calculations.
Authors
- Gregorio H. Cocoletzi (ORCID: https://orcid.org/0000-0002-8769-2972)
- Juan Carlos Moreno Hernández (ORCID: https://orcid.org/0000-0001-8334-0366)
- Akari Narayama Sosa (ORCID: https://orcid.org/0000-0002-5176-1921)
- Dolores García Toral
- Sandra Esteban Gómez
Institutions
- National Institute of Astrophysics, Optics and Electronics (MX)
- Benemérita Universidad Autónoma de Puebla (MX)
Publication Details
- Journal
- Journal of Molecular Modeling
- Published
- 2025-03-08
- DOI
- https://doi.org/10.1007/s00894-025-06333-8
- Citations
- 3
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 1.55
Funders
- Consejo Nacional de Ciencia y Tecnología
- Benemérita Universidad Autónoma de Puebla