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

Bu çalışmada yarıiletken TlxIn1-xAs alaşımlarının yapısal ve elektronik özellikleri yoğunluk fonksiyoneli teorisi ilelokal yoğunluk yaklaşımından yola çıkılarak minimum toplam enerjiden türetilmiştir. Üçlü TlxIn1-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. TlxIn1-xAs alaşımlarının ortalama eğilme parametresinin b = ~1.0396 eV olduğu sonucuna varılmıştır. Ayrıca, TlxIn1-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.

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

In this study, the structural and electronic properties of semiconducting TlxIn1-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 TlxIn1-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 TlxIn1-xAs alloys is b = ~ 1.0396 eV.The results also show that the concentration-dependent bowing parameter of the TlxIn1-xAs alloys can be expressed by the third-order polynomial equation b (x) = - 12.84817x3 + 24.29015x2-15.86767x + 4.17591 eV.

Keywords:

Density functional theory, alloy electronic properties,

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