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1T’-RuO\(_2\) monolayer: First-principles study of excitonic, optoelectronic, vibrational, and thermodynamic properties

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Abstract

The monoclinic 1T’-RuO\(_2\) monolayer have been studied using density functional theory (DFT) considering the norm-conserved pseudopotentials within the generalized gradient approximation (GGA) and the hybrid functional HSE06. A direct bandgap \(E_g=0.35\) eV (\(E_g=1.11\) eV) was obtained within the GGA-PBE (HSE06) level of calculation, while a combination of a Tight binding plus BSE (TB+BSE) approach was applied for the investigation of optical and excitonic properties. 1T’-RuO\(_2\) exhibits significant absorption in the ultraviolet and visible regions and also shows a strong optical linear dichroism. The solution of Bethe–Salpeter equation showed relevant excitonic effects in this system, with an exciton binding energy of 0.69 eV. In addition, the infrared and Raman spectra were obtained and assigned, as well as, the phonon dispersion relation. Finally, from the thermodynamics potentials calculations within the PBE functional, the free Gibbs energy indicates that this monolayer could be potentially synthesized spontaneously at low temperatures.

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Data availability

Data will be made available on request. DFT calculations were performed with the CASTEP code (www.castep.org), Quantum Espresso (www.quantum-espresso.org), and Wannier90 code (www.wannier.org).

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Acknowledgments

The authors are grateful to the Brazilian Research Agencies for financial support: Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão-FAPEMA (Universal-01108/19), Fundação de Amparo a Pesquisa do Estado de Mato Grosso-FAPEMAT (PRONEX CNPq/ FAPEMAT 850109/2009), Fundação de Apoio à Pesquisa do Distrito Federal-FAP-DF (Edital 04/2017), the State University of Maranhão (chamada interna n.04/2021-PPG/UEMA), Centro Nacional de Processamento de Alto Desempenho em São Paulo-CENAPAD-SP, Lobo Carneiro HPC from Núcleo de Atendimento em Computação de Alto Desempenho-NACAD/UFRJ, and Conselho Nacional de Desenvolvimento Científico e Tecnológico-CNPq (Proc.315623/2021-7-PQ-2).

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. Graduate Program in Physics, Federal University of Sergipe (UFS), Cidade Universitária Prof. José Aloísio de Campos, Aracaju, SE, 49100-000, Brazil

    W. O. Santos

  2. Department of Physics, State University of Maranhao (UEMA), Cidade Universitária Paulo VI, São Luís, MA, 65055-310, Brazil

    F. M. O. Moucherek & E. Moreira

  3. Institute of Physics, University of Brasilia (UnB), Campus Universitário Darcy Ribeiro, Brasília, DF, 70919-970, Brazil

    F. M. O. Moucherek, A. C. Dias & D. L. Azevedo

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  1. W. O. Santos
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  2. F. M. O. Moucherek
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  3. A. C. Dias
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  4. E. Moreira
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  5. D. L. Azevedo
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Contributions

WOS carried out the calculations; ACD: developed theory and performed the simulations of the optical and excitonic properties; FMOM, EM, and DLA developed the theory and calculations. All authors analyzed and discussed the results and contributed to the final manuscript.

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Correspondence to E. Moreira.

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Santos, W.O., Moucherek, F.M.O., Dias, A.C. et al. 1T’-RuO\(_2\) monolayer: First-principles study of excitonic, optoelectronic, vibrational, and thermodynamic properties. Journal of Materials Research 38, 3677–3689 (2023). https://doi.org/10.1557/s43578-023-01091-w

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