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- W4285191208 abstract "Requirement of heat transforming devices at macro and micro levels led us to discover and study a new material BaSnN2 using state-of-the-art density functional theory. Present work comprises of structural, electronic and thermoelectric properties showing exothermic nature of formation for easy synthesis and its possible application in devices utilizing waste heat. BaSnN2 shows indirect band gap of 1.42 eV within generalized gradient approximation while calculated band structure shows high electron mobility with high variance in effective mass of electron and holes. High Seebeck coefficient and electrical conductivity while relatively low electronic thermal conductivity directs us towards higher thermoelectric efficiency as ZTe tends to unity. Increase in electrical and thermal conductivity along with increasing chemical potential on either side of Fermi energy is found, while their higher values in negative chemical potential region suggests p-type doping for higher efficiency. 25% In doping in BaSnN2 is also studied which worked as p-type doping and almost unaltered band gap value of pristine. Our results show BaSnN2 and BaSn1−xInxN2 as potential thermoelectric materials at room temperature for promising applications in thermoelectric refrigerator and generators in small-scale digital devices." @default.
- W4285191208 created "2022-07-14" @default.
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- W4285191208 date "2022-01-01" @default.
- W4285191208 modified "2023-09-26" @default.
- W4285191208 title "First Principles Study of Novel BaSn1−xInxN2 (X = 0, 0.25) for Thermoelectric Applications" @default.
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- W4285191208 doi "https://doi.org/10.1007/978-981-19-0252-9_42" @default.
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