Journal
MATERIALS RESEARCH EXPRESS
Volume 5, Issue 1, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/aaa1c4
Keywords
semiconductors; band structure; optical response; DOS
Categories
Funding
- Research Center of the Female Scientific and MedicalColleges, Deanship of Scientific Research, King Saud University
- Higher Education Commission (HEC), Pakistan [6410/Punjab/NRPU/RD/HEC/2016]
- United States Government
- United States Agency for International Development (USAID)
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Structural, electronic and optical properties of CaZn2X2 (X =N, P, As, Sb, Bi) Zintl compounds are investigated using all electrons full potential linearized augmented plane wave method. The unit cell volume of the compounds is optimized by generalized gradient approximation (GGA). For electronic and optical properties modified Becke Johnson exchange potential alongwith theGGAis used. It is observed that the band gap decreases by changing the anion X fromNto Bi. All compounds show band gap except CaZ(2)Bi(2) compound, which show metallicity. Wehave thoroughly discussed the absorption coefficient, optical conductivity, refractive index, birefringence and reflectivity. Static value of refractive index shows inverse variation with band gap. These Zintl compounds reveal strong interband transitions in the visible and ultraviolet energy regions.
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