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

Article English OPEN
Arumona, Arumona Edward; N, Amah A;
(2017)
  • Publisher: AIJR Publisher
  • Journal: Advanced Journal of Graduate Research (issn: 2456-7108, eissn: 2456-7108)
  • Related identifiers: doi: 10.21467/ajgr.3.1.41-46

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 e... View more
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