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Consequences of magnesium incorporation on structural and optoelectronic properties of wurtzite cadmium sulphide: a first-principle-based theoretical study for UV optoelectronic applications

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Abstract

Consequences of incorporation of magnesium atom(s) on structural and optoelectronic properties of wurtzite cadmium sulphide have been investigated from first-principle calculations. Like direct (Γ–Γ) band-gap end binary wurtzite cadmium and magnesium sulphide semiconductors, such incorporation also results in stable direct (Γ–Γ) band-gap wurtzite MgxCd1−xS semiconductor ternary alloys with band-gaps residing in the UV spectral region. Lattice constants (a0, c0) of specimens within the w-MgxCd1−xS system nonlinearly reduce, while fundamental band-gap (Eg) enhances with increasing Mg content. Optical characteristics of optically anisotropic wurtzite crystals are studied mainly with ordinary and extraordinary components of real and imaginary parts of the complex dielectric function and some other dependent optical parameters. Electronic transitions from valence S-3p to Mg-4s, Mg-4p, Cd-5s and Cd-4p states of conduction band jointly result in optical features of the ternary alloys. Each uniaxial wurtzite crystal shows birefringence. Optical energy gap (Eopt) of each ternary alloy, higher than the corresponding Eg, lies in the UV region. Calculated components of static optical constants for ternary alloys become lower, but critical point energies become higher for larger band-gap specimen and vice versa. High optical absorption of direct band-gap ternary alloys in the UV region leads them as a compatible semiconductor for fabricating faster UV optoelectronic devices with high efficiency.

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Acknowledgements

Manish Debbarma is very much grateful to CSIR, Government of India, for granting CSIR Senior Research Fellowship (NET) [No. 09/714(0021)/2019-EMR-I].

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Authors and Affiliations

  1. Department of Physics, Tripura University, Suryamaninagar, 799022, India

    Utpal Sarkar, Manish Debbarma, Debankita Ghosh & Surya Chattopadhyaya

  2. Department of Physics, Ramthakur College, Agartala, 799003, India

    Utpal Sarkar

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  1. Utpal Sarkar
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  2. Manish Debbarma
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  4. Surya Chattopadhyaya
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Correspondence to Surya Chattopadhyaya.

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Sarkar, U., Debbarma, M., Ghosh, D. et al. Consequences of magnesium incorporation on structural and optoelectronic properties of wurtzite cadmium sulphide: a first-principle-based theoretical study for UV optoelectronic applications. Bull Mater Sci 47, 19 (2024). https://doi.org/10.1007/s12034-023-03123-x

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