Department of Physics, University of Agriculture, Makurdi, Benue. Nigeria. E-mail: ajax5use@gmail.com
Online published on 4 January, 2018.
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 0.96ev compared to the experimental value of 0.95ev for Iron(II)disulfide while the meta-GGA functional BJ06 gave the closest value of the band gap as 0.339ev compared to the experimental value of 0.335ev 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.
Iron (II) disulfide, Tellurium, Band gap, Density functional theory, meta-GGA functional, Semiconductor
