Zincblende yapıdaki TlxIn1-xAs’ın örgü sabitleri ve eğilme parametrelerinin Yoğunluk Fonksiyoneli Teorisi ile incelenmesi

Yıl 2018, Cilt: 20 Sayı: 2, 191 - 200, 01.12.2018

Sinem Erden Gülebağlan

https://doi.org/10.25092/baunfbed.427009

Öz

Bu çalışmada yarıiletken Tl_xIn_1-xAs alaşımlarının
yapısal ve elektronik özellikleri yoğunluk fonksiyoneli teorisi ilelokal
yoğunluk yaklaşımından yola çıkılarak minimum toplam enerjiden türetilmiştir.
Üçlü Tl_xIn_1-xAs alaşımını modellemek için 16 atomlu
süperhücre kullanılmıştır. Örgü parametreleri, band aralığı enerjileri ve band
aralığı eğilme (bowing) parametresi incelenmiştir. Alaşımın örgü sabitleri,
Vegard kanunuyla iyi uyum göstermektedir. Band aralığı eğilme parametreleri, Talyum’un
konsantrasyonuna bağımlılık açısından çok güçlüdür. Tl_xIn_1-xAs
alaşımlarının ortalama eğilme parametresinin b = ~1.0396 eV olduğu sonucuna varılmıştır.
Ayrıca, Tl_xIn_1-xAs alaşımlarının konsantrasyona bağlı
eğilme parametresi üçüncü dereceden polinom denklemi olan b(x) = - 12.84817x³
+ 24.29015x²-15.86767x + 4.17591 eV ile ifade edilebileceğini göstermiştir.

Anahtar Kelimeler

Yoğunluk fonksiyoneli teorisi, alaşım, elektronik özellikler

Investigation of lattice constants and bowing parameters of TlxIn1-xAs in zincblende structure by Density Functional Theory

Öz

In this study, the structural and electronic properties of semiconducting
Tl_xIn_1-xAs alloys were derived from the minimum total
energy with density functional theory by approaching the local density
approach. A 16 atom super cell was used to model the ternary   Tl_xIn_1-xAs
alloy.The lattice parameters, band gap energies and band gap bowing parameters
were investigated.The lattice constants at different concentrations of the
alloy are also well suited to Vegard's law.The band gap bowing  parameters are very strong in terms of dependence
on the concentration of Thallium.The average bowing  parameter of the Tl_xIn_1-xAs
alloys is b = ~ 1.0396 eV.The results also show that the
concentration-dependent bowing parameter of the Tl_xIn_1-xAs
alloys can be expressed by the third-order polynomial equation b (x) = -
12.84817x3 + 24.29015x2-15.86767x + 4.17591 eV.

Anahtar Kelimeler

Density functional theory, alloy, electronic properties

Kaynakça

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