J. Semicond. > 2014, Volume 35 > Issue 7 > 072001, doi: 10.1088/1674-4926/35/7/072001

SEMICONDUCTOR PHYSICS

First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure

Muhammad Bilal, M. Shafiq, Iftikhar Ahmad and Imad Khan

+ Author Affiliations

 Corresponding author: Imad Khan, Email:Imadkhan723@gmail.com

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Abstract: Structural, elastic, electronic and optical properties of zinc-chalcogenides (viz. ZnX, X=S, Se and Te) are studied in zinc-blende structure under hydrostatic pressure using the full-potential linearized augmented plane wave method. Generalized gradient approximation is used for exchange correlation potentials. Pressure-dependent lattice constants and bulk moduli are obtained using the optimization method. Young's modulus, Poisson's ratio, internal strain parameter and anisotropy are also calculated. The higher values of Young's modulus in comparison to the bulk modulus show that these materials are hard to break. Poisson's ratio is computed for the first time for these materials to the best of our knowledge and its values show higher ionic contribution in these materials. Modified Becke and Johnson (mBJ) method is used to study band gaps, density of states, dielectric function and refractive index. Electronic study shows direct band gaps convert to indirect band gaps with increasing pressure in the case of ZnS and ZnTe. We compared our results with other theoretical and experimental results. Our results are far better than other theoretical results because mBJ is the best technique to treat Ⅱ-Ⅵ semiconductors.

Key words: semiconductors, elastic properties, electronic band structures



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Fig. 1.  Crystal structures of zinc-blende (a) ZnS, (b) ZnSe and (c) ZnTe.

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Fig. 2.  Pressure dependent (a) lattice constants and (b) bulk moduli for ZnS, ZnSe and ZnTe.

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Fig. 3.  Calculated pressure-dependent band structures of ZnS at (a) 3, (b) 6, (c) 9, (d) 12, (e) 15 and (f) 18 GPa pressure.

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Fig. 4.  Calculated pressure-dependent band structures of ZnSe at (a) 0, (b) 3, (c) 6, (d) 9, (e) 12 and (f) 15 GPa pressure.

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Fig. 5.  Calculated pressure-dependent band structures of ZnTe at (a) 0, (b) 3, (c) 6, (d) 9 GPa pressure.

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Fig. 6.  Pressure-dependent band gaps for ZnS, ZnSe and ZnTe.

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Fig. 7.  Pressure-dependent density of states for ZnS.

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Fig. 8.  Pressure-dependent real part of dielectric function $\varepsilon_{1}(\omega)$ for ZnS.

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Fig. 9.  Pressure-dependent real part of dielectric function $\varepsilon_1$($\omega)$ for ZnS, ZnSe and ZnTe.

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Table 1.   Calculated lattice constants $a$ (Å) and bulk moduli $B$ (GPa) for ZnX (X $=$ S, Se and Te) at ambit pressure are compared with experimental and other theoretical results.

Table 2.   Calculated pressure-dependent elastic constants ($C_{11}$, $C_{12}$ and $C_{44})$ for ZnX (X $=$ S, Se and Te).

Table 3.   Comparison of elastic constants of ZnX (X $=$ S, Se and Te) with available data at ambit pressure.

Table 4.   Pressure-dependent Anisotropy factor ($A$), Young's Modulus ($Y$), Internal strain parameter ($\xi)$ and Poisson ratio ($\nu)$ for ZnX (X $=$ S, Se and Te).

Table 5.   Comparison of Internal strain parameter $\xi$ for ZnX (X $=$ S, Se and Te) at ambit pressure.

Table 6.   Calculated pressure-dependent elastic constants ($C_{11}$, $C_{12}$ and $C_{44})$ for ZnX (X $=$ S, Se and Te).

Table 7.   Dielectric function $\varepsilon_{1}$(0) for ZnX.
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    Received: 11 October 2013 Revised: 23 January 2014 Online: Published: 01 July 2014

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      Article Navigation >  Journal of Semiconductors  > 2014  >  35(7): 072001
      Muhammad Bilal, M. Shafiq, Iftikhar Ahmad, Imad Khan. First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure[J]. Journal of Semiconductors, 2014, 35(7): 072001. doi: 10.1088/1674-4926/35/7/072001 M Bilal, M. Shafiq, I Ahmad, I Khan. First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure[J]. J. Semicond., 2014, 35(7): 072001. doi: 10.1088/1674-4926/35/7/072001.Export: BibTex EndNote
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      Muhammad Bilal, M. Shafiq, Iftikhar Ahmad, Imad Khan. First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure[J]. Journal of Semiconductors, 2014, 35(7): 072001. doi: 10.1088/1674-4926/35/7/072001

      M Bilal, M. Shafiq, I Ahmad, I Khan. First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure[J]. J. Semicond., 2014, 35(7): 072001. doi: 10.1088/1674-4926/35/7/072001.
      Export: BibTex EndNote
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      First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure

      doi: 10.1088/1674-4926/35/7/072001

      • Department of Physics, University of Malakand, Chakdara, Pakistan

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      • Corresponding author: Imad Khan, Email:Imadkhan723@gmail.com
      • Received Date: 2013-10-11
      • Revised Date: 2014-01-23
      • Published Date: 2014-07-01

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