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Strain and electric field-modulated indirect-to-direct band transition of monolayer GaInS2

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Abstract

The strain- and electric field-dependent electronic and optical properties of monolayer GaInS2 have been calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) GaInS2 monolayer shows an indirect band gap of 1.79 eV where valence band maxima (VBM) and conduction band maxima (CBM) rest between the K and Γ point and at the Γ point, respectively, while at 4% compressive strain, the material changes from indirect to direct band gap of 2.22 eV having the VBM and CBM at the Γ point. With a further increase in compressive strain, the CBM shifts, from the Γ to the M point, which leads to an indirect band gap again. The electric field also affects the band structure of monolayer GaInS2 and shifts the transition from direct to indirect band gap at a positive electric field of 4 V/nm, which acts normal to the surface. The strain-dependent optical properties are also calculated, which suggests that the absorption coefficient increases with compressive strain. Our work demonstrates a wide range of band gap variation and optical properties improvement upon application of biaxial strain and electric field on the monolayer of GaInS2.

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Acknowledgements

The authors are thankful to the Ministry of Human Resource and Development for supporting the work.

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Authors and Affiliations

  1. Department of Physics, Indian Institute of Technology Jodhpur, Jodhpur, 342037, India

    Atanu Betal, Jayanta Bera & Satyajit Sahu

  2. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Jodhpur, Jodhpur, 342037, India

    Mahfooz Alam & Appala Naidu Gandi

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  1. Atanu Betal
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  2. Jayanta Bera
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  5. Satyajit Sahu
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Correspondence to Satyajit Sahu.

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Betal, A., Bera, J., Alam, M. et al. Strain and electric field-modulated indirect-to-direct band transition of monolayer GaInS2. J Comput Electron 21, 227–234 (2022). https://doi.org/10.1007/s10825-021-01833-1

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