FIRST-PRINCIPLES CALCULATION OF DEFECT FORMATION ENERGY IN TlInSe2

Ismayilova N.

Advanced Physical Research, vol.4, no.1, pp.56-59, 2022 (Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 4 Say: 1
  • Nəşr tarixi: 2022
  • jurnalın adı: Advanced Physical Research
  • Jurnalın baxıldığı indekslər: Scopus
  • Səhifə sayı: pp.56-59
  • Açar sözlər: defect, Defect formation energies, forbidden gap, vacancy
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

In the paper defect formation energies for a TlInSe2 have been investigated using the first-principles total energy calculations. Calculation has been done for the five charge states +2, +1, 0,-1,-2. We defined formation energies of vacancy VTl, VIn, VSe in TlInSe2 consisting of 48 atoms as a function of the Fermi energy. The results of the calculations show that with the transition from a negative charged defect states to a positive defect states, the width of the forbidden gap increases for each vacancy. The Se vacancy defect has the lowest formation energy, as compared with that of other defects.