Structural, electronic and elastic properties of wurtzite-structured TlxAl1−xN alloys from first principles

Shi, Lei; Duan, Yufeng; Yang, Xianqing; Tang, Gang; Qin, Lixia; Qiu, Liang

doi:10.1016/j.mssp.2012.03.013

Cited by 11 publications

(5 citation statements)

References 42 publications

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“…The dependence of the alloy band-gap as a function of Tl content predicted here is somewhat unusual compared to those of other group III-V nitride alloys. However, a similar behaviour has also been reported for Tl x Al 1−x N for a relatively high thalium contents [21]. This effect is related to the semimetallic character of TlN and its strongly ionic bonding [15], on the contrary to semiconducting systems.…”

Section: Resultssupporting

confidence: 75%

“…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%

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

Winiarski,

Scharoch,

Polak

2014

Preprint

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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.

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Section: Resultssupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

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

Winiarski,

Scharoch,

Polak

2014

Preprint

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“…The comparison of the Young modulus achieved by Shi [28] and our calculation, demonstrate that TlN is anticipated to be stiffer than our calculation. These differences could be due to lattice parameters from package 2D optimization (this package performed a convenient 2D structure optimization (volume and c/a, i.e.…”

Section: Elastic Constant In Wz Phasesupporting

confidence: 48%

A Comparison of the~Structural, Electronic, Optical and Elastic Properties of Wurtzite, Zinc-Blende and Rock Salt TlN: A DFT Study

et al. 2016

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In this article we investigated structural, electronic, elastic, and optical properties of TlN in three phases, using full potential linear augmented plane wave method in the density functional theory frame with WIEN2k code. The calculations have been done in the generalized Perdew-Burke-Ernzerhof generalized gradient approximation, the generalized Wu-Cohen gradient approximation, the generalized Perdew-Burke-Ernzerhof solid gradient approximation, local density approximation, and the modified Becke-Johnson approximations. In spite of the absence of any experimental data for TlN, our results are compared with other results achieved by other different approximations which shows a good agreement with them. The band gap for TlN in wurtzite and zinc-blende are obtained to be 0.07 and 0.09 eV within modified Becke-Johnson-local density approximation+spin-orbit approximation, respectively. The structural properties such as phase transitions, equilibrium lattice parameters, bulk modulus and its first pressure derivative were obtained using an optimization method. Moreover, we calculated quantities such as elastic constants, the Young modulus, shear modulus, the Poisson ratio, and sound velocities for longitudinal and transverse waves, the Debye temperature and the Kleinman parameters in different approximations and we show that TlN is softer than other nitrides of the III-group. The static calculations predicted that wurtzite to rock salt and zinc-blende to rock salt phase transitions occur at 14.7 GPa and 15.8, respectively. The optical properties of TlN in three phases, calculated in generalized gradient approximation and local density approximation and imaginary part of dielectric function show that TlN in wurtzite and zinc-blende phases have semiconductor properties but rock salt phase do not show. As well as, we investigate the influence of the hydrostatic pressure on the elastic parameters and energy band structures for TlN (zinc-blende) within local density approximation.

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“…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

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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

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Structural, electronic and elastic properties of wurtzite-structured TlxAl1−xN alloys from first principles

Cited by 11 publications

References 42 publications

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

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

A Comparison of the~Structural, Electronic, Optical and Elastic Properties of Wurtzite, Zinc-Blende and Rock Salt TlN: A DFT Study

The band-gap of Tl-doped gallium nitride alloys

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