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Tunable optoelectronic properties in multilayer 1T-TiS2: the effects of strain and an external electric field

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Abstract

In this work, we study the electronic properties of mono- and multilayer titanium disulfide (TiS2) with the aid of first-principles calculations based on density functional theory. We find that the band gap can slightly be tuned as a function of the number (N) of stacked layers, ranging from 0.49 eV in the monolayer down to 0.40 eV in the bulk form—as a result of quantum confinement and the formation of sub-bands. However, the introduction of external agents such as biaxial strain and electric fields can significantly change the electronic properties of the system and induce strong gap modifications. Compressive strains and electrical fields are found to reduce the indirect band gap and induce a semiconductor to semimetal transition beyond a critical value, which is a decreasing function of N. In contrast, under tensile strains, the gap increases up to a maximum value and can reach about 0.90 eV under a 5% strain. Furthermore, we also report the optical properties of these systems, which display strong absorption peaks in both visible and UV regions of the spectrum, thus making the most of incident solar light. These properties also display a good tunability, as the peak intensities increase with N and the peak positions show a strong dispersion with strain. However, the spectra are less sensitive to electrical fields, despite their response being very similar to that found under compressive strains. Finally, k-resolved band structure calculations suggest the existence of both intralayer and interlayer excitons in optical transitions in the visible range. In light of these results, we believe that TiS2 can efficiently be explored in the design of novel vdW heterostructures in combination with other 2D materials, thus opening the way to novel applications in future nano- and optoelectronic devices.

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Acknowledgement

JZ, XZ and WZ are thankful to the National Natural Science Foundation of China (21773012 and U2032112) and the Fundamental Research Funds for Central Universities. SU is thankful to the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and Financiadora de Estudos e Projetos (FINEP) for their financial support. MGM is thankful to CNPq, CAPES, Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ) and INCT- Nanomateriais de Carbono.

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Authors and Affiliations

  1. Department of Physics and Applied Optics Beijing Area Major Laboratory, Center for Advanced Quantum Studies, Beijing Normal University, Beijing, 100875, China

    Johar Zeb, Xuan Zhao & Wenkai Zhang

  2. Departamento de Física, Instituto de Ciências Exatas, Campus Universitário, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-900, Brazil

    Saif Ullah

  3. Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, Rio de Janeiro, RJ, 21941-972, Brazil

    Marcos G. Menezes

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  1. Johar Zeb
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  2. Xuan Zhao
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Correspondence to Saif Ullah or Wenkai Zhang.

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See Figs. 16 and 17.

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Zeb, J., Zhao, X., Ullah, S. et al. Tunable optoelectronic properties in multilayer 1T-TiS2: the effects of strain and an external electric field. J Mater Sci 56, 6891–6902 (2021). https://doi.org/10.1007/s10853-020-05760-7

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