publication . Article . 2017

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

Arumona, Arumona Edward; N, Amah A;
Open Access English
  • Published: 18 Nov 2017 Journal: Advanced Journal of Graduate Research (issn: 2456-7108, eissn: 2456-7108, Copyright policy)
  • Publisher: AIJR Publisher
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 functiona...
Subjects
free text keywords: Iron (II) disulfide, Tellurium; Band gap, Density functional theory, meta-GGA functional, Semiconductor
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