Unveiling the Stable Semiconducting 1T′-HfCl<sub>2</sub> Monolayer: A New 2D Material
Designing novel 2D materials is crucial for advancing next-generation optoelectronic technologies. This work introduces and analyzes the 1T'-HfCl<sub>2</sub> monolayer, a novel low-symmetry variant within the 2D transition metal dichloride family. Phonon dispersion calculations reveal no imaginary frequencies, suggesting its dynamical stability. 1T'-HfCl<sub>2</sub> exhibits semiconducting behavior with a direct band gap of 1.52 eV, promising for optoelectronics. Strong excitonic effects with a binding energy of 525 meV highlight significant electron-hole interactions typical of 2D systems. Furthermore, the monolayer achieves total reflection of linearly polarized light along the <i>ŷ</i> direction at photon energies above 2.5 eV, showcasing its potential as an optical polarizing filter. Raman spectra calculations also reveal distinct peaks between 96.72 and 270.38 cm<sup>-1</sup>. The tunable excitonic and optical properties of 1T'-HfCl<sub>2</sub> highlight its potential in future functional devices, paving the way for its integration into semiconducting and optoelectronic applications.
Authors
- Maurício J. Piotrowski (ORCID: https://orcid.org/0000-0003-3477-4437)
- Celso R. C. Rêgo (ORCID: https://orcid.org/0000-0003-1861-2438)
- Celso Alves do Nascimento Júnior
- Diego Guedes‐Sobrinho (ORCID: https://orcid.org/0000-0002-3313-2822)
- Elie A. Moujaes (ORCID: https://orcid.org/0000-0002-2203-2770)
- Luiz Antônio Ribeiro (ORCID: https://orcid.org/0000-0001-7468-2946)
- T. A. S. Pereira (ORCID: https://orcid.org/0000-0001-7968-9194)
- Alexandre C. Dias (ORCID: https://orcid.org/0000-0001-5934-8528)
Institutions
- Karlsruhe Institute of Technology (DE)
- Universidade Federal de Rondônia (BR)
- Universidade Federal da Bahia (BR)
- Universidade de Brasília (BR)
- Universidade Federal de Pelotas (BR)
- Universidade Federal de Mato Grosso (BR)
- Division of Chemistry (US)
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ)
- Computational Physics (United States) (US)
- Brazilian Biosciences National Laboratory (BR)
- Universidade Federal do Paraná (BR)
Publication Details
- Journal
- ACS Omega
- Published
- 2025-03-28
- DOI
- https://doi.org/10.1021/acsomega.4c10560
- Citations
- 4
- Primary Topic
- Perovskite Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 2.92
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Bundesministerium für Bildung und Forschung
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul
- Fundação de Apoio à Pesquisa do Distrito Federal