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

Year 2017, Volume: 12 Issue: 1, 30 - 40, 27.07.2017

İsmail Yücel , Seyfettin Çakmak

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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