Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium
In this work, the band gap of Iron(II) disulfide and Tellurium were computed using the density functional theory with different meta-GGA functionals. The results showed that the meta-GGA functional M06L gave the closest value of the band gap as 0.96 eV compared to the experimental value of 0.95 eV for Iron(II) disulfide while the meta-GGA functional BJ06 gave the closest value of the band gap as 0.339 eV compared to the experimental value of 0.335 eV for Tellurium. This study showed that the meta-GGA functionals M06L and BJ06 can effectively predict the band gap of Iron(II)disulfide and Tellurium. In general, the use of meta-GGA functionals can be extended to compute the band gap of other semiconductors.
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