Structural, electronic and optical properties of (Sc,Y)N solid solutions

Gregoire, John M.; Kirby, Steven D.; Turk, Michael E.; Dover, R. B. van

doi:10.1016/j.tsf.2008.09.076

Cited by 30 publications

(27 citation statements)

References 34 publications

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“…This result confirms that even at high temperature, ScN and YN will tend to phase separate if diffusion is activated in the system. Experimentally, thin films of Sc 1Àx Y x N solid solutions have been deposited by Gregoire et al 50 As can be seen in Fig. 1(b) the measured lattice spacing has good agreement with our calculations which is a strong indication that the films are solid solutions and not phase separated.…”

Section: Resultssupporting

confidence: 81%

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Kerdsongpanya

Alling

Eklund

2013

Journal of Applied Physics

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We have used first-principles calculations to investigate the trends in mixing thermodynamics of ScN-based solid solutions in the cubic B1 structure. 13 different Sc1−xMxN (M = Y, La, Ti, Zr, Hf, V, Nb, Ta, Gd, Lu, Al, Ga, In) and three different ScN1−xAx (A = P, As, Sb) solid solutions are investigated and their trends for forming disordered or ordered solid solutions or to phase separate are revealed. The results are used to discuss suitable candidate materials for different strategies to reduce the high thermal conductivity in ScN-based systems, a material having otherwise promising thermoelectric properties for medium and high temperature applications. Our results indicate that at a temperature of T = 800 °C, Sc1−xYxN; Sc1−xLaxN; Sc1−xGdxN, Sc1−xGaxN, and Sc1−xInxN; and ScN1−xPx, ScN1−xAsx, and ScN1−xSbx solid solutions have phase separation tendency, and thus, can be used for forming nano-inclusion or superlattices, as they are not intermixing at high temperature. On the other hand, Sc1−xTixN, Sc1−xZrxN, Sc1−xHfxN, and Sc1−xLuxN favor disordered solid solutions at T = 800 °C. Thus, the Sc1−xLuxN system is suggested for a solid solution strategy for phonon scattering as Lu has the same valence as Sc and much larger atomic mass.

Funding Agencies|Swedish Research Council (VR)|621-2009-5258621-2012-4430621-2011-4417|Linnaeus Strong Research Environment LiLi-NFM||Swedish Foundation for Strategic Research||Linkoping Center in Nanoscience and technology (CeNano)||

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Section: Resultssupporting

confidence: 81%

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Kerdsongpanya

Alling

Eklund

2013

Journal of Applied Physics

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“…The implanted dose of Mg was adjusted for each energy by controlling the duration of the implantation while maintaining a current beam density not exceeding 5A.cm -2 to avoid a temperature increase of the ScN films during the implantation process. Table 1 [32]. A higher presence of oxygen in the film leads to the accumulation of oxygen at the grain boundaries and defects [18].…”

Section: Methodsmentioning

confidence: 99%

“…Table 2. The lower (absolute) value of the Seebeck coefficient for ScN compared to earlier reported ScN films, is most likely due to the higher amount of oxygen contamination present in the film, especially the presence of oxide at grain boundaries and/or defects [18,19,32]. A presence of oxide at grain boundaries/defects affected the thermoelectric properties with a reduced Seebeck and electrical conductivity resulting to a low power factor [18,27].…”

Section: Methodsmentioning

confidence: 99%

Effect of ion-implantation-induced defects and Mg dopants on the thermoelectric properties of ScN

et al. 2018

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For applications in energy harvesting, environmentally friendly cooling, and as power sources in remote or portable applications, it is desired to enhance the efficiency of thermoelectric materials. One strategy consists of reducing the thermal conductivity while increasing or retaining the thermoelectric power factor. An approach to achieve this is doping to enhance the Seebeck coefficient and electrical conductivity, while simultaneously introducing defects in the materials to increase phonon scattering. Here, we use Mg ion implantation to induce defects in epitaxial ScN (111) films. The films were implanted with Mg + ions with different concentration profiles along the thickness of the film, incorporating 0.35 to 2.2 at.% of Mg in ScN. Implantation at high temperature (600 ˚C), with few defects due to the temperature, does not substantially affect the thermal conductivity compared to a reference ScN. Samples implanted at room temperature, in contrast, exhibited a reduction of the thermal conductivity by a factor of three. The sample doped with 2.2 at.% Mg also showed an increased power factor after implantation. This study thus shows the effect of ion-induced defects on thermal conductivity of ScN films. High-temperature implantation allows the defects to be annealed out during implantation, while the defects are retained for room-temperature implanted samples, allowing for a drastic reduction in thermal conductivity.

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“…High throughput optical characterization of materials has been employed for mapping composition-dependent optical properties, including the band gap of semiconductors [151] and various performance metrics for transparent conducting oxides [152,153]. Here we focus on the relatively advanced evaluation techniques involving electrochemical and photoelectrochemical measurements.…”

Section: High Throughput Screeningmentioning

confidence: 99%

Advanced and In Situ Analytical Methods for Solar Fuel Materials

Chan

Tüysüz

Braun

et al. 2015

Topics in Current Chemistry

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In situ and operando techniques can play important roles in the development of better performing photoelectrodes, photocatalysts, and electrocatalysts by helping to elucidate crucial intermediates and mechanistic steps. The development of high throughput screening methods has also accelerated the evaluation of relevant photoelectrochemical and electrochemical properties for new solar fuel materials. In this chapter, several in situ and high throughput characterization tools are discussed in detail along with their impact on our understanding of solar fuel materials.

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Structural, electronic and optical properties of (Sc,Y)N solid solutions

Cited by 30 publications

References 34 publications

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Effect of ion-implantation-induced defects and Mg dopants on the thermoelectric properties of ScN

Advanced and In Situ Analytical Methods for Solar Fuel Materials

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