Phase stability and electronic behavior of MgS, MgSe and MgTe compounds

Tairi, L.; Touam, S.; Boumaza, A.; Boukhtouta, M.; Meradji, H.; Ghémid, S.; Omran, S. Bin; Hassan, F. El Haj; Khenata, R.

doi:10.1080/01411594.2017.1302085

Cited by 30 publications

(6 citation statements)

References 57 publications

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“…Moreover, ternary chalcopyrite systems such as TlBiCh 2 (TlBiS 2 < TlBiSe 2 > TlBiTe 2 ) and CuAlCh 2 (CuAlS 2 < CuAlSe 2 > CuAlTe 2 ), where Ch = S, Se, and Te, show anomalous trends in κ L . In addition, mixed-anion compounds Ba 4 Sb 2 Se, Ba 4 Sb 2 Te and transition metal dichalocgenides MoSSe and WSSe exhibit the anomalous κ L trend in their corresponding series, and this trend was also observed in the lattice thermal conductivity measurements for few more materials. ,− On the other hand, Lindsay et al have systematically studied the anomalous behavior in BAs, BSb, BeSe, and BeTe under high pressure, and it reveals that the anomalous pressure dependence of κ L mainly arises from distinct intrinsic scattering processes for heat-carrying acoustic phonons in large mass ratio compounds compared to those of small mass ratio systems. This study shows that together with mass ratio, chemical bonding and crystal symmetry also play an important role in determining κ L .…”

Section: Introductionmentioning

confidence: 99%

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Rakesh Roshan,

Yedukondalu,

Pandey

et al. 2023

ACS Appl. Electron. Mater.

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Lattice thermal conductivity (κL) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882–896), anomalous κL trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative κL reveal that low-lying optical phonon modes significantly boost κL alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances κL. Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in κL for both AHs and AECs. To further explore the role of atomic mass contrast in κL, the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in κL. This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to κL and its implications on scattering rates by either enhancing or suppressing κL. These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low κL values, respectively.

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Section: Introductionmentioning

confidence: 99%

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Rakesh Roshan,

Yedukondalu,

Pandey

et al. 2023

ACS Appl. Electron. Mater.

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“…Therefore, in the present work, we have considered B1 structure for all the MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds, which allow us to directly compare the calculated properties among these 16 compounds under investigation. Table S1 presents the calculated ground-state equilibrium lattice constant for MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds in comparison with reported X-ray diffraction measurements − ,− and previous first-principles calculations ,,,− and there is a good agreement among them. In addition, we also calculated the electron localization function (ELF) for BaO and MgTe compounds.…”

Section: Computational Details Methodology and Crystal Structurementioning

confidence: 64%

“…The X-ray diffraction measurements reveal that MgTe crystallizes in B3 39 and B8 40 structures at ambient conditions. First-principles calculations disclose that B3 41 phase for MgSe and both B3 41 and B8 42−44 for MgTe are thermodynamically stable structures at ambient conditions. Moreover, rocksalt-type B1 structure is dynamically stable (metastable) for both MgSe and MgTe compounds.…”

Section: And Crystal Structurementioning

confidence: 99%

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

Roshan

Yedukondalu

Muthaiah

et al. 2021

ACS Appl. Energy Mater.

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Materials with an intrinsic (ultra)low lattice thermal conductivity (k L ) are critically important for the development of efficient energy conversion devices. In the present work, we have investigated microscopic origins of low k L behavior in BaO, BaS, and MgTe by exploring lattice dynamics and phonon transport of 16 isostructural MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds in the rocksalt (NaCl)-type structure. Anomalous trends are observed for k L in MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds except for the MgX (X = O, S, Se, and Te) series in contrast to the expected trend from their atomic mass. The underlying mechanisms for such low k L behavior in large mismatch atomic mass systems, namely, BaO, BaS, and MgTe, are thoroughly analyzed. We propose the following factors that might be responsible for low k L behavior in these materials: (1) high mass contrast provides a phonon gap between the acoustic and optic branches; (2) softening of transverse acoustic (TA) phonon modes due to the presence of heavy element; (3) low-lying optic (LLO) phonon modes fall into the acoustic mode region and are responsible for softening of the acoustic phonon modes or enhancing the overlap between LLO (TO) and longitudinal acoustic (LA) phonon modes, thereby increasing scattering rates; (4) shorter phonon lifetimes; and (5) a relatively high density (ρ) and a large Gruneisen parameter (γ) leads to strong anharmonicity. Moreover, tensile strain causes a further reduction in k L for BaO, BaS, and MgTe through phonon softening and near ferroelectric instability. Our comprehensive study on 16 binary MX (M = Mg, Ca, Sr, and Ba and X = O, S, Se, and Te) compounds provides a pathway for designing (ultra)low k L materials through phonon engineering even with simple crystal systems.

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“…Various computational research groups [14][15][16] calculated the direct band gap of zb-MgS to be in a range of 3.10 eV to 3.46 eV with LDA potentials. Several other groups [17][18][19][20] have computed the electronic properties of zb-MgS with generalized gradient approximation (GGA) potentials. Their calculated, direct band gap value for zb-MgS was Electronics 2020, 9, 1791 2 of 9 in a range of 3.33 eV to 3.60 eV.…”

Section: Introductionmentioning

confidence: 99%

“…Their calculated, direct band gap value for zb-MgS was Electronics 2020, 9, 1791 2 of 9 in a range of 3.33 eV to 3.60 eV. Recently, Tairi et al [18] performed calculations using the FP-LAPW computational method with the modified Becke-Johnson (mBJ) potential. They found a direct band gap for zb-MgS of 5.193 eV.…”

Section: Introductionmentioning

confidence: 99%

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

et al. 2020

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We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å, completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively.

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Phase stability and electronic behavior of MgS, MgSe and MgTe compounds

Cited by 30 publications

References 57 publications

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Effect of Atomic Mass Contrast on Lattice Thermal Conductivity: A Case Study for Alkali Halides and Alkaline-Earth Chalcogenides

Anomalous Lattice Thermal Conductivity in Rocksalt IIA–VIA Compounds

First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

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