Kiarii, EMGovender, KrishnaGovender, PP2019-11-292019-11-292019-11Kiarii, E.M., Govender, K.K. and Govender, P.P. 2019. A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites. SN Applied Sciences, vol. 1: https://doi.org/10.1007/s42452-019-1696-52523-39712523-3963https://rdcu.be/bXTJrhttps://link.springer.com/article/10.1007/s42452-019-1696-5https://doi.org/10.1007/s42452-019-1696-5http://hdl.handle.net/10204/11245Copyright: 2019 Springer. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website: https://doi.org/10.1007/s42452-019-1696-5 A free fulltext non-print version of the article can be viewed at https://rdcu.be/bXTJrClean and green renewable energy is of paramount importance in the world today. Ab initio calculations using density functional theory demonstrate that superlattice structures can result into lowering lattice thermal conductivity and have improved electronic properties, which result in higher electrical conductivity. It is possible to achieve improved thermoelectricity-generating properties of materials with new superlattices and have large effective mass, as well as density of states at the Fermi level composed of 2D/2D AlN/C4H6N6Ni2. However, higher electrical conductivity requires high-mobility charge carriers, narrow-gap semiconductors and lower electron scattering. Thus, band structure, projected density of state, density of state, as well as spin density of state difference between alpha and beta eigenstates contributions, are used to reveal that heterostructures have advantage over the isolated materials. New superlattice structures would result in improving the charge generation/separation and yield a better thermoelectric material.enGreen renewable energyClathrateHeterostructuresFirst-principles calculationsThermoelectricityArticleKiarii, E., Govender, K., & Govender, P. (2019). A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites. http://hdl.handle.net/10204/11245Kiarii, EM, Krishna Govender, and PP Govender "A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites." (2019) http://hdl.handle.net/10204/11245Kiarii E, Govender K, Govender P. A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites. 2019; http://hdl.handle.net/10204/11245.TY - Article AU - Kiarii, EM AU - Govender, Krishna AU - Govender, PP AB - Clean and green renewable energy is of paramount importance in the world today. Ab initio calculations using density functional theory demonstrate that superlattice structures can result into lowering lattice thermal conductivity and have improved electronic properties, which result in higher electrical conductivity. It is possible to achieve improved thermoelectricity-generating properties of materials with new superlattices and have large effective mass, as well as density of states at the Fermi level composed of 2D/2D AlN/C4H6N6Ni2. However, higher electrical conductivity requires high-mobility charge carriers, narrow-gap semiconductors and lower electron scattering. Thus, band structure, projected density of state, density of state, as well as spin density of state difference between alpha and beta eigenstates contributions, are used to reveal that heterostructures have advantage over the isolated materials. New superlattice structures would result in improving the charge generation/separation and yield a better thermoelectric material. DA - 2019-11 DB - ResearchSpace DP - CSIR KW - Green renewable energy KW - Clathrate KW - Heterostructures KW - First-principles calculations KW - Thermoelectricity LK - https://researchspace.csir.co.za PY - 2019 SM - 2523-3971 SM - 2523-3963 T1 - A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites TI - A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites UR - http://hdl.handle.net/10204/11245 ER -