Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium

Arumona Edward Arumona; Amah A N

doi:10.21467/ajgr.3.1.41-46

Authors

Arumona Edward Arumona University of Agriculture, Makurdi, Benue
Amah A N University of Agriculture, Makurdi, Benue

DOI:

https://doi.org/10.21467/ajgr.3.1.41-46

Abstract

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.

Keywords:

Iron (II) disulfide, Tellurium; Band gap, Density functional theory, meta-GGA functional, Semiconductor

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Author Biography

Amah A N, University of Agriculture, Makurdi, Benue

Associate Professor, Physics Department

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