Properties of Mg2Si (100) surfaces: A first-principles study

Liao, Jiangwen; Li, K.; Wang, F.; Zeng, Xianshi; Zhou, Naigen

doi:10.1016/j.ssc.2013.12.033

Cited by 20 publications

(17 citation statements)

References 31 publications

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“…The electronic band structure of the bulk Mg 2 Si has been described at length in the literature. 27−36 Mg 2 Si is a Γ−X indirect band gap semiconducting material with a calculated energy gap of 0.22 eV, very similar to that obtained by Liao et al 12 The experimental value is reported to be in the range of 0.66−0.78 eV. 37−39 The evolution of the bands with respect to the number of atomic planes N for the 001 slab (Figure 5a) shows that for 16 and 20 atomic planes the band structures are essentially the same.…”

Section: Resultssupporting

confidence: 82%

“…A vacuum size of around 10 Å should therefore be sufficient. This size of the vacuum thickness is similar to that found by Liao et al in their study of the 100 thin film . However, in our case, to ascertain the best possible quality of our results, the vacuum size has been set to 12 Å for all of the 001, 110, and 111 slabs.…”

Section: Calculation Detailsmentioning

confidence: 59%

“…Only one theoretical study has been published on Mg 2 Si thin films. It concerns the calculation of its structural and electronic characteristics for the (100) crystalline orientation …”

Section: Introductionmentioning

confidence: 99%

“…It concerns the calculation of its structural and electronic characteristics for the (100) crystalline orientation. 12 The aim of the present work is to predict the thermoelectric properties of Mg 2 Si thin films, by quantum and semiclassical approaches, with various crystalline orientations. Since it has experimentally been found that the orientations encountered in the thin films are the (001), (111), and (110) ones, we have performed calculations on three types of films that model these particular orientations.…”

Section: Introductionmentioning

confidence: 99%

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Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

2014

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The semiclassical Boltzmann approach coupled with density functional theory calculations has been used to investigate the structural, electronic, and thermoelectric properties of Mg2Si thin films with 001, 111, and 110 orientations. The most stable slab is found to be that with the 110 orientation. The electronic band gap vanishes for the 001 and 111 thin films whereas for the 110 orientation the film is semiconducting with a band gap ranging from 0.27 to 0.36 eV depending on the number of atomic planes used to model the thin film. The energy gap decreases when the number of planes increases. As a consequence of the electronic band structure, the 110 semiconducting thin film exhibits the highest thermoelectric performance, especially the Seebeck coefficient (−350 μV K–1 at 600 K). The lower the number of atomic planes the larger the Seebeck coefficient. By comparing experimental data for the electrical conductivity σ to our calculated value of σ/τ at 600 K we have determined the electron relaxation time τ to be about 5 × 10–16 s. Using this value, and assuming a thermal conductivity of 2–3 W m–1 K–1 for the 110 Mg2Si thin film, we estimate that the figure of merit ZT at 600 K lies in the range of 0.4–0.6.

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Section: Resultssupporting

confidence: 82%

Section: Calculation Detailsmentioning

confidence: 59%

“…Only one theoretical study has been published on Mg 2 Si thin films. It concerns the calculation of its structural and electronic characteristics for the (100) crystalline orientation …”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

2014

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“…Only a few theoretical studies have been reported on the calculations of Mg 2 Si thin films, either dealing with the structural and electronic characteristics [15], or the thermoelectric properties of the films [16]. Whereas experimentally grown thin films are always polycrystalline with preferential orientations (001, 110 and 111), the theoretical studies deal only with monocrystalline thin films.…”

Section: Introductionmentioning

confidence: 99%

Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

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Boulet

Record

2015

Journal of Solid State Chemistry

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Microstructure Control and Performance Evolution of Hypereutectic Al–20Mg₂Si Alloy by Novel Al–Ca–Sb Masteralloy

Zuo

Liu

et al. 2023

Adv Eng Mater

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Herein, the microstructure control and performance evolution of hypereutectic Al–20Mg2Si alloy with the addition of novel Al–3.3Ca–10Sb master alloy are investigated. It is found that AlCa11Sb9 and CaSb2 compounds are successfully synthesized through in situ melt reaction of masteralloy. With 0.45 wt% Al–3.3Ca–10Sb master alloy addition, primary Mg2Si particles in hypereutectic Al–20Mg2Si alloy are significantly refined from more than 150 μm to 10.7 μm, which are accompanied with the 3D morphologies changing from dendrites to octahedrons. After heat treatment, Brinell hardnesses of Al–20Mg2Si alloys are remarkably improved to 112 HB. Furthermore, it is also found that the cooling rate of Al–3.3Ca–10Sb master alloys has certain influence on the refinement effect of Al–Mg2Si alloys. The excellent complex modification of this master alloy on Al–20Mg2Si alloy can be attributed to the existence of CaSb2 particles as the heterogeneous nucleation sites of Mg2Si particles and the inhibiting growth effect of residual Ca atoms adsorbed on the surface of Mg2Si phase.

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Properties of Mg2Si (100) surfaces: A first-principles study

Cited by 20 publications

References 31 publications

Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

Microstructure Control and Performance Evolution of Hypereutectic Al–20Mg₂Si Alloy by Novel Al–Ca–Sb Masteralloy

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Properties of Mg2Si (100) surfaces: A first-principles study

Cited by 20 publications

References 31 publications

Thermoelectric Properties of Mg2Si Thin Films by Computational Approaches

Thermoelectric Properties of Mg2Si Thin Films by Computational Approaches

Polycrystalline Mg2Si thin films: A theoretical investigation of their electronic transport properties

Microstructure Control and Performance Evolution of Hypereutectic Al–20Mg2Si Alloy by Novel Al–Ca–Sb Masteralloy

Contact Info

Product

Resources

About

Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

Thermoelectric Properties of Mg₂Si Thin Films by Computational Approaches

Microstructure Control and Performance Evolution of Hypereutectic Al–20Mg₂Si Alloy by Novel Al–Ca–Sb Masteralloy