| Texto completo | |
| Autor(es): |
Aparicio-Huacarpuma, Bill D.
;
Laranjeira, Jose A. S.
;
Martins, Nicolas F.
;
Gonzalo, Fredy M.
;
Lima, Kleuton A. L.
;
Silva, Alysson M. A.
;
Sambrano, Julio R.
;
Ribeiro Junior, Luiz A.
Número total de Autores: 8
|
| Tipo de documento: | Artigo Científico |
| Fonte: | SURFACES AND INTERFACES; v. 78, p. 10-pg., 2025-12-01. |
| Resumo | |
We report a first-principles investigation of the bimetallic Janus MXene ScNbCO2, addressing its multifunctional potential for gas sensing and photovoltaic applications. The monolayer is dynamically and thermally stable, exhibiting a semiconducting direct band gap of 1.90 eV and strong visible-light absorption enhanced by excitonic effects. Gas adsorption studies reveal selective and reversible interactions for NH3 and toluene, with adsorption energies of -0.63 and -0.66 eV and recovery times of milliseconds at 300 K, while H2O and CO display weak physisorption (-0.34 and -0.13 eV), confirming high surface selectivity. Charge density difference analysis indicates localized donor-acceptor charge transfer for NH3 and pi-d coupling for toluene. Photovoltaic simulations yield power conversion efficiencies of 29.27% (Shockley-Queisser) and 20.68% (SLME with BSE), surpassing several reported Janus MXenes. These results establish ScNbCO2 as a robust and versatile 2D material for selective sensing and high-efficiency optoelectronic devices. (AU) | |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |