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A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential

  • Electronic Properties of Semiconductors
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Abstract

The electronic, optical and elastic properties of BeX were performed within full potential liberalized augmented plane wave method based on density functional theory (DFT). Generalized gradient approximation (GGA) and modified Becke Johnson (TB-mBJ) potential were used for exchange correlation. The mBJ gives improved band gap as compare to GGA and in close agreement with the experimental results. The present band gaps of BeS, BeSe and BeTe calculated within mBJ are 4.40, 4.0 and 2.40 eV respectively.

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Authors and Affiliations

  1. Beijing Computational Science Research Center, Beijing, 100084, People’s Republic of China

    D. P. Rai

  2. MANA, National Institute for Material Sciences, Tsukuba, Japan

    M. P. Ghimire

  3. Dept. of Physics, Mizoram University, Aizawl, 796004, India

    D. P. Rai & R. K. Thapa

Authors
  1. D. P. Rai
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  2. M. P. Ghimire
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  3. R. K. Thapa
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Correspondence to R. K. Thapa.

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Rai, D.P., Ghimire, M.P. & Thapa, R.K. A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential. Semiconductors 48, 1411–1422 (2014). https://doi.org/10.1134/S1063782614110244

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