Thermodynamic Stability, Thermoelectric, Elastic and Electronic Structure Properties of ScMN 2 -Type (M = V, Nb, Ta) Phases Studied by ab initio Calculations [Elektronisk resurs]
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- Pilemalm, Robert, 1983- (författare)
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Alternativt namn: Pilemalm, Robert K.M. 1983-
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Alternativt namn: Pilemalm, Robert Kjell Mika, 1983-
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Pourovskii, Leonid, 1975- (författare)
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Mosyagin, Igor, 1986- (författare)
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Simak, Sergei I, 1967- (författare)
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Eklund, Per, 1977- (författare)
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Linköpings universitet Institutionen för fysik, kemi och biologi (utgivare)
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Linköpings universitet Tekniska fakulteten (utgivare)
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Linköpings universitet Institutionen för fysik, kemi och biologi (utgivare)
- Publicerad: Basel : MDPI, 2019
- Engelska.
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Ingår i: Condensed Matter. - 2410-3896. ; 4:2
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http://www.liu.se (Värdpublikation)
Sammanfattning
Ämnesord
Stäng
- ScMN 2 -type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb, but they have up to now not been much studied. However, based on the properties of binary ScN and its alloys, it is reasonable to expect these phases to be of relevance in a range of applications, including thermoelectrics. Here, we have used first-principles calculations to study their thermodynamic stability, elastic, thermoelectric and electronic properties. We have used density functional theory to calculate lattice parameters, the mixing enthalpy of formation and electronic density of states as well as the thermoelectric properties and elastic constants (c ij ), bulk (B), shear (G) and Young’s (E) modulus, which were compared with available experimental data. Our results indicate that the considered systems are thermodynamically and elastically stable and that all are semiconductors with small band gaps. All three materials display anisotropic thermoelectric properties and indicate the possibility to tune these properties by doping. In particular, ScVN 2 , featuring the largest band gap exhibits a particularly large and strongly doping-sensitive Seebeck coefficient.
Ämnesord
- Natural Sciences (ssif)
- Physical Sciences (ssif)
- Naturvetenskap (ssif)
- Fysik (ssif)
- Natural Sciences (ssif)
- Physical Sciences (ssif)
- Condensed Matter Physics (ssif)
- Naturvetenskap (ssif)
- Fysik (ssif)
- Den kondenserade materiens fysik (ssif)
Genre
- government publication (marcgt)
Indexterm och SAB-rubrik
- ScTaN2; inverse MAX phase; thermoelectric properties; density functional theory
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Condensed Matter