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Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study

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Abstract

Within density functional theory, structural, electronic and vibrational properties of pure and Cd, Si, Zn and Ge-doped InN nanosheet have been investigated using B3LYP/LanL2DZ method. The structural stability is described by using calculated energy and vibrational study. The HOMO–LUMO gap, ionisation potential (IP), electron affinity (EA) and hardness of the optimized nanosheet are discussed. The present study implying that the variation in the energy gap due to the impurity substitution could be attributed to sensitivity of InN nanosheet towards a specific dopant signifies that we can tune the electronic properties by applying particular impurity. The study of vibrational frequency ensures that the structures are located at minimum position on potential energy surface (PES). The IR and Raman activity spectrum are evaluated. High value of IP and EA infers pleasant condition for chemical sensors.

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Funding

The authors received financial assistance from DST, New Delhi, India.

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Authors and Affiliations

  1. North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh, 791109, India

    Amarjyoti Das & R. K. Yadav

Authors
  1. Amarjyoti Das
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  2. R. K. Yadav
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Contributions

The problem was conceptualised by Amarjyoti Das. Amarjyoti Das did the investigation and write the original draft and R. K. Yadav supervised the present work. Both are involved in the analysis of the results predicted.

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Correspondence to R. K. Yadav.

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Das, A., Yadav, R.K. Electronic and vibrational properties of pristine and Cd, Si, Zn and Ge-doped InN nanosheet: a first principle study. Struct Chem 32, 379–386 (2021). https://doi.org/10.1007/s11224-020-01632-7

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  • DOI: https://doi.org/10.1007/s11224-020-01632-7

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