Novel semiconducting materials for optoelectronic applications: Al1−xTlxN alloys

Dantas, Nilton Souza; Almeida, J. S. de; Ahuja, Rajeev; Persson, Clas; Silva, A. Ferreira da

doi:10.1063/1.2901146

Cited by 30 publications

(10 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The calculated lattice parameters a for ZB Tl x Ga 1−x N alloys, presented in Fig. 2, exhibit a linear behavior (the Vegard's law), similarly to the former results for Tl x Al 1−x N [10] and Tl x In 1−x N [13] materials. The strong bowing of lattice parameters a as a function of a Tl content x reported in the former study for Tl x Ga 1−x N [12] systems may be connected with the lack of a relaxation of atomic positions during the volume optimisation of the unit cell.…”

Section: Resultssupporting

confidence: 80%

See 1 more Smart Citation

The band-gap of Tl-doped gallium nitride alloys

Winiarski

2015

Computational Materials Science

View full text Add to dashboard Cite

Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice parameter a on the Tl content x. In turn, band structures obtained by MBJLDA calculations are significantly different from the corresponding LDA results. The decrease of the band-gap in Tl-doped GaN materials (for x<0.25) is predicted to be a linear function of x, i.e. 0.08 eV per atomic % of thallium. The semimetallic character is expected for materials with x>0.5. The obtained spin-orbit coupling driven splitting between the heavy-hole and split-off band at the Gamma point of the Brillouin zone in Tl(x)Ga(1-x)N systems is significantly weaker when compared to that of Tl-doped InN materials.Comment: 9 pages, 3 figure

show abstract

Section: Resultssupporting

confidence: 80%

“…Tl x In 1−x P [7], Tl x Ga 1−x As, and Tl x In 1−x As alloys [8,9]), the synthesis of such nitrides has not been reported yet. Meantime, the structural and electronic properties of hypothetical Tl x Al 1−x N [10,11], Tl x Ga 1−x N [12], and Tl x In 1−x N [13] systems were investigated only from first priciples.…”

Section: Introductionmentioning

confidence: 99%

The band-gap of Tl-doped gallium nitride alloys

Winiarski

2015

Computational Materials Science

View full text Add to dashboard Cite

show abstract

“…Souza Dantas ve ark. [13] Yoğunluk Fonksiyoneli Teorisini kullanarak Al 1-x Tl x N alaşımının yapısal elektronik ve optik özelliklerini inceleyerek Al 1-x Tl x N alaşımının opto-elektronik uygulamalar için uygun olabileceği önerisinde bulunmuşlardır.…”

Section: Introductionunclassified

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

Gülebağlan¹

2018

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

View full text Add to dashboard Cite

Bu çalışmada yarıiletken Tl x In 1-x As alaşımlarının yapısal ve elektronik özellikleri yoğunluk fonksiyoneli teorisi ilelokal yoğunluk yaklaşımından yola çıkılarak minimum toplam enerjiden türetilmiştir. Üçlü Tl x In 1-x As 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 x In 1-x As alaşımlarının ortalama eğilme parametresinin b = ~1.0396 eV olduğu sonucuna varılmıştır. Ayrıca, Tl x In 1-x As alaşımlarının konsantrasyona bağlı eğilme parametresi üçüncü dereceden polinom denklemi olan b(x) =-12.84817x 3 + 24.29015x 2-15.86767x + 4.17591 eV ile ifade edilebileceğini göstermiştir.

show abstract

“…The structural and elastic properties of TlN, as technologically important, have been investigated in equilibrium conditions and under hydrostatic pressure [18,19]. The electronic and structural properties of Tl x Al 1−x N [20,21] and Tl x Ga 1−x N [22] have been also studied ab initio, however, these investigations were performed with the standard DFT exchange-correlation functionals.…”

Section: Introductionmentioning

confidence: 99%

First principles prediction of structural and electronic properties of TlxIn(1-x)N alloy

Winiarski,

Scharoch,

Polak

2014

Preprint

View full text Add to dashboard Cite

Structural and electronic properties of zinc blende Tl x In 1−x N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach for the exchange-correlation potential, and fully relativistic pseudopotentials. The calculated band-gap dependence on Tl content in this hypothetical alloy exhibits a linear behaviour up to the 25 % of thalium content where its values become close to zero. In turn, the split-off energy at the Γ point of the Brillouin zone, related to the spin-orbit coupling, is predicted to be comparable in value with the band-gap for relatively low thalium contents of about 5 %. These findings suggest Tl x In 1−x N alloy as a promising material for optoelectronic applications. Furthermore, the band structure of TlN reveals some specific properties exhibited by topological insulators.

show abstract

Novel semiconducting materials for optoelectronic applications: Al1−xTlxN alloys

Cited by 30 publications

References 23 publications

The band-gap of Tl-doped gallium nitride alloys

The band-gap of Tl-doped gallium nitride alloys

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

First principles prediction of structural and electronic properties of TlxIn(1-x)N alloy

Contact Info

Product

Resources

About