• Structural and electronic properties of ZnSnAs$_2$: A first-principles study by MGGA method

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    • Keywords


      ZnSnAs$_2$; density functional theory-meta-generalised gradient approximation; structural properties; electronic properties.

    • Abstract


      In this work, using first-principle calculations based on the density functional theory (DFT), the structural and electronic properties of the ternary compound ZnSnAs$_2$ are presented. An accurate ab-initio plane wave pseudopotential method within meta-generalised gradient approximation (MGGA) has been performed forbulk ZnSnAs$_2$ chalcopyrite semiconductor. Additionally, the modified Becke Roussel exchange potential has also been used to improve the underestimated DFT-calculated band gap. DFT-MGGA computations reveal that ZnSnAs$_2$ chalcopyrite has direct band gaps of 0.66 and 0.67 eV.A proper investigation of the electronic structure of the studied chalcopyrite is helpful for photonic devices.

    • Author Affiliations


      V N JAFAROVA1 2

      1. Azerbaijan State Oil and Industry University, Azalig Ave. 34, Baku Az-1010, Azerbaijan
      2. Institute of Physics, H. Javid Ave. 131, Baku Az-1143, Azerbaijan
    • Dates

  • Pramana – Journal of Physics | News

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