@article{Arumona_N_2017, title={Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium}, volume={3}, url={https://journals.aijr.org/index.php/ajgr/article/view/300}, DOI={10.21467/ajgr.3.1.41-46}, abstractNote={<p>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.</p>}, number={1}, journal={Advanced Journal of Graduate Research}, author={Arumona, Arumona Edward and N, Amah A}, year={2017}, month={Nov.}, pages={41–46} }