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Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

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Abstract

The structural and electronic properties of h-BN sheet implanted with X atoms (X = lithium (Li), beryllium (Be), aluminum (Al), carbon (C), and silicon (Si)) have been investigated to tune its band gap to amend its insulating behavior toward semiconducting material employing density functional theory (DFT). It has been observed that on replacing nitrogen or boron (N/B) atom with impurity atom, several impurity levels appear in band gap dividing big gap into small energy gaps, albeit to a different extent, depending upon the dopant element and substitutional site. The lowest value of band gap falls as low as 2.27 eV as compared to 4.63 eV of pristine h-BN in addition to the appearance of states at the Fermi level. Additionally; geometrical, interaction of foreign elements with the host material, and stability issues are discussed. These results are affable for its usage in transistor-based devices and to explore its new applications in high-power electronic and optoelectronic devices.

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Data availability

Data was calculated by Qurat ul Ain Asif and Akhtar Hussain.

Code availability

VASP code was provided by Akhtar Hussain.

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Acknowledgments

The authors would like to thank the substantial support by PINSTECH; Government College University, Faisalabad, Punjab, Pakistan, and the University of the Punjab, Lahore, Pakistan. Special thanks to Haris Akram Bhatti for fruitful discussions.

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Authors and Affiliations

  1. Department of Physics, University of the Punjab, Quaid i Azam Campus, 54590, Lahore, Pakistan

    Qurat ul Ain Asif & Hafiz Muhammad Rafique

  2. Department of Physics, Government College University, Allama Iqbal Road, Faisalabad, 38000, Pakistan

    Qurat ul Ain Asif & Muhammad Kashif

  3. TPD, Pakistan Institute of Nuclear Science and Technology (PINSTECH), P. O. Nilore, Islamabad, Pakistan

    Qurat ul Ain Asif, Akhtar Hussain & Muhammad Tayyab

  4. Department of Physics, International Islamic University, Islamabad, 44000, Pakistan

    Muhammad Tayyab

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  1. Qurat ul Ain Asif
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  2. Akhtar Hussain
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Contributions

Qurat ul Ain Asif gave the main idea, drafted the manuscript, prepared, and calculated the data; Akhtar Hussain provided the VASP code, calculated the data, and reviewed the manuscript carefully; Muhammad Kashif and Muhammad Tayyab helped in plotting of results; Hafiz Muhammad Rafique provided guidance and helped in defining the results.

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Correspondence to Qurat ul Ain Asif or Akhtar Hussain.

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Asif, Q.u.A., Hussain, A., Kashif, M. et al. Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si). J Mol Model 27, 319 (2021). https://doi.org/10.1007/s00894-021-04938-3

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