The Structural and Electronic Properties of TlGa1-xInxTe2 (x=0.00, 0.25, 0.50, 0.75) Alloys

Abstract

In this study, the structural and electronic properties of TlGa_1-xIn_xTe₂alloys have been investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The TlGa_1-xIn_xTe₂ (x=0.25, 0.50, 0.75) alloys have tetragonal structure as in TlInTe₂ and TlGaTe₂ alloys. We create the crystal structure of these alloys using the P1  space group. We found that the value of the lattice parameter a and volume of unit cell increases with increasing In concentrations. These alloys have characteristics of semiconductors. Moreover, we show that the band gap energy is dependent on the alloy composition index x. The calculated band gap energies indicate that all the studied alloys here are characterized by narrow band-gap semiconductors. The finding of this study motivates further future studies for concerning quaternary TlGa_1-xIn_xTe₂ for x=0.25, 0.50 and 0.75 alloys.

Keywords

• DFT method
• Structural properties
• Electronic properties.

TlGa1-xInxTe2 (x=0.00, 0.25, 0.50, 0.75) Alaşımlarının Yapısal ve Elektronik Özellikleri

Abstract

Bu çalışmada, yoğunluk fonksiyonel teorisi dahilinde lineer genişletilmiş düzlem dalga metodu kullanılarak TlGa_1-xIn_xTe₂ alaşımlarının yapısal ve elektronik özellikleri incelendi. TlGa_1-xIn_xTe₂ (x=0.25, 0.50, 0.75) alaşımları, TlInTe₂ ve TlGaTe₂ alaşımları gibi tetragonal yapıya sahiptir. Alaşımların Kristal yapıları P1 ( ) uzay grubu kullanılarak elde edildi. Yapısal hesaplamalardan, birim hücre içerisindeki In konsantrasyonunun artışı ile örgü parametresi a ve birim hücre hacminin arttığını tespit edildi. Incelenen alaşımların, elektronik band yapı ve durum yoğunluğu hesaplamalarından, yarıiletken özellik sergilediğini bulundu. Ayrıca, alaşımların yasak band enerjisinin x konsantrasyonuna bağlı olarak değiştiği tespit edildi. Hesaplanan yasak band enerjileri alaşımların dar band aralıklı yarıiletken olduğunu göstermektedir.  Bu çalışmanın bulduları dörtlü TlGa_1-xIn_xTe₂ (x=0.25, 0.50, 0.75) alaşımları ile ilgilenen araştırmacılar için iyi bir referans çalışma olacaktır.

Keywords

• DFT metot
• Yapısal özellikler
• Elektronik özellikler

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