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An investigation on electronic and magnetic properties of Cr substituted MoS2 monolayer and multilayers—hybrid functional calculations

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Abstract

With help of ab-initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer-dependent electronic structure and magnetic properties of pristine and 3d transition metal Cr doped MoS2 monolayer and multi-layers. Our results show that the dopant Cr atoms prefer to stay at nearest neighbor distances. In the multilayers, they prefer to remain in the outermost surface layers. Matching with the experimental band gap, the optimized U parameter we report is 4 eV. The band gap of the Cr-doped monolayer is indirect, confirming the experimental observation from photoluminescence experiments. The HSE06 calculation for Cr doped monolayer shows that the band gap of doped Cr MoS2 monolayer is indirect and no magnetism is observed. From the DFT studies, the band gap for the multilayers is indirect, and doping with Cr does not induce magnetic moments in MoS2 layers. The band gap is observed to decrease with the multilayer thickness. The strain induced by substitutional Cr doping at the Mo site transforms the band gap in monolayer MoS2 from direct to indirect; the defect states are produced within the band gap region close to the conduction band minimum.

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Acknowledgements

The authors would like to thank Dr. Gurpreet Kaur and Dr. Kashinath T. Chavan for useful discussions and technical help, and ARS would like to thank the IGCAR for the research fellowship grant.

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  1. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamil Nadu, 603102, India

    Aloka Ranjan Sahoo & Sharat Chandra

  2. Homi Bhabha National Institute, Mumbai, 400094, India

    Aloka Ranjan Sahoo & Sharat Chandra

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Sahoo, A.R., Chandra, S. An investigation on electronic and magnetic properties of Cr substituted MoS2 monolayer and multilayers—hybrid functional calculations. Sādhanā 49, 103 (2024). https://doi.org/10.1007/s12046-024-02471-6

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