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Optical Properties Of Cd1-xZnxSe From Density Functional Theory

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TMS 2014: 143rd Annual Meeting & Exhibition

Abstract

Diluted magnetic semiconductor is used in a wide spectrum of optoelectronic devices, photovoltaic solar cells, laser screen materials and various luminescence devices, etc. Cd1-xZnxSe is one of them, especially important due to variation of its electronic and optical properties by changing the Cd:Zn ratio. In this paper we have applied the full-potential linear-augmented plane wave (FP-LAPW) method within the frame work of the density functional theory (DFT) for structural, electronic, and optical properties calculations for Cd1-xZnxSe. For the purpose of exchange-correlation energy (Exc) determination in Kohn-Sham calculation, the standard local density approximation (LDA) formalism has been utilized. Murnaghan's equation of state (EOS) has been used for volume optimization by minimizing the total energy with respect to the unit cell volume. With the knowledge of electronic density of states (DOS) optical responses are calculated. The strong interband transitions between the Se s state and Zn 3d states play the main role in the optical response.

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Authors and Affiliations

  1. Department of Physics, Galgotias University, Greater Noida, 201308, India

    Bimal Kumar Sarkar

  2. Department of Physics, Banasthali Vidhyapith, Rajasthan, 304022, India

    Ajay Singh Verma

  3. Department of Physics, Faculty of CE, Slovak University of Technology, Radlinského 11, 813 68, Bratislava, Slovak Republic

    Gabriela Pavlendova & Ivan Banik

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  1. Bimal Kumar Sarkar
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  2. Ajay Singh Verma
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  3. Gabriela Pavlendova
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  4. Ivan Banik
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© 2014 TMS (The Minerals, Metals & Materials Society)

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Sarkar, B.K., Verma, A.S., Pavlendova, G., Banik, I. (2014). Optical Properties Of Cd1-xZnxSe From Density Functional Theory. In: TMS 2014: 143rd Annual Meeting & Exhibition. Springer, Cham. https://doi.org/10.1007/978-3-319-48237-8_136

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