Vacancy formation energy for the charged and neutral states of TlGaSe2 crystal

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Ismayilova N., Orudzhev G.

Metallofizika i Noveishie Tekhnologii, vol.39, no.5, pp.657-664, 2017 (Scopus)

• Nəşrin Növü: Article / Article
• Cild: 39 Say: 5
• Nəşr tarixi: 2017
• Doi nömrəsi: 10.15407/mfint.39.05.0657
• jurnalın adı: Metallofizika i Noveishie Tekhnologii
• Jurnalın baxıldığı indekslər: Scopus
• Səhifə sayı: pp.657-664
• Açar sözlər: Charged vacancy, Defect formation energy, Density functional theory, Fermi level, Local density approximation
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Yox

Qısa məlumat

Electronic band structure and defect formation energy of TlGaSe2 are studied using density functional method within the Local Density Approximation. Calculated band structure shows that the top of valence band and the bottom of conduction band locate at the symmetry point Γ and along the symmetry line Γ-Y, respectively. The defect formation energy is calculated as the difference between the total energy of a stable structure and the relaxed defect structure at constant volume. Calculation is done for the five charge states; 2,1, 0, -1, -2. Energies of vacancies' (VTl, VGa, VSe) formation are determined for the TlGaSe2 crystal consisting of 63 atoms for the various charge states as a function of Fermi energy. The calculated optical properties indicate that the optical energy gap is increased due to the Se and Tl vacancies.