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First-Principles Study on the Structural, Electronic, Optical, Mechanical, and Adsorption Properties of Cubical Transition Metal Nitrides MN (M = Ti, Zr and Hf)

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Abstract

Systematic investigation of structural, electronic, optical, mechanical, and adsorption properties of group-IV cubical transition metal nitrides MN (M = Ti, Zr and Hf) is presented in this paper. The structural characteristics, projected densities of states (PDOS), mechanical strength, optical, and adsorption properties have been calculated using first-principles based on density functional theory (DFT). The findings of the comparative and theoretical study showed that, amongst MN, HfN has comparatively higher optical conductivity. Its higher absorption coefficient and least reflectivity ensure the availability of adequate light on its surface. HfN is also found to be more thermally stable with cohesive energy of − 19.112 eV/atom and formation enthalpy of − 5.169 eV/atom. Further, the higher bulk modulus (286 GPa), Young’s modulus (600 GPa), and shear modulus (261 GPa) also ensured its remarkable mechanical strength. Apart from this, the calculated lower adsorption energy (2.3 eV) of H2O molecule over the surface of HfN showed an improved performance in the corrosive environment. The results give a clear indication that HfN may prove as an effective alternative candidate to be utilized in many modern bioelectronics applications.

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The authors declare that they have NO affiliations with or involvement in any organization or entity with any financial interest (such as honoraria; educational grants; participation in speakers’ bureaus; membership, employment, consultancies, stock ownership, or other equity interest; and expert testimony or patent-licensing arrangements), or non-financial interest (such as personal or professional relationships, affiliations, knowledge or beliefs) in the subject matter or materials discussed in this manuscript.

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Acknowledgements

We gratefully acknowledge the kind support of the management of Shri Shankaracharya Technical Campus-SSGI. Helpful discussions with Prof. Ravindra Pandey (Michigan Technological University, USA) are acknowledged.

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Authors and Affiliations

  1. Department of Electronics and Telecommunication, FET, SSGI, Shri Shankaracharya Technical Campus, Junwani, Bhilai, Chhattisgarh, 490020, India

    Ashish Tiwari

  2. Department of Electronics and Communication, Government Engineering College, Old Dhamtari Road, Sejbahar, Raipur, Chhattisgarh, 492015, India

    R. H. Talwekar

  3. Computational Nanomaterial Research Lab, Department of Applied Physics, FET, SSGI, Shri Shankaracharya Technical Campus, Junwani, Bhilai, Chhattisgarh, 490020, India

    Mohan L. Verma

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Tiwari, A., Talwekar, R.H. & Verma, M.L. First-Principles Study on the Structural, Electronic, Optical, Mechanical, and Adsorption Properties of Cubical Transition Metal Nitrides MN (M = Ti, Zr and Hf). J. Electron. Mater. 50, 3312–3325 (2021). https://doi.org/10.1007/s11664-021-08814-x

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