A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties

Kiarii, EMGovender, Krishna KMamo, MAGovender, PP2022-07-152022-07-152022-08Kiarii, E., Govender, K.K., Mamo, M. & Govender, P. 2022. A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties. Current Applied Physics, 40. http://hdl.handle.net/10204/124591567-17391878-1675https://doi.org/10.1016/j.cap.2020.06.004http://hdl.handle.net/10204/12459Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells.AbstractenTheoretical calculationsThermoelectric materialsTwo-dimensional materialsElectronic propertiesOptical propertiesA DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical propertiesArticleKiarii, E., Govender, K. K., Mamo, M., & Govender, P. (2022). A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties. Current Applied Physics, 40, http://hdl.handle.net/10204/12459Kiarii, EM, Krishna K Govender, MA Mamo, and PP Govender "A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties." Current Applied Physics, 40 (2022) http://hdl.handle.net/10204/12459Kiarii E, Govender KK, Mamo M, Govender P. A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties. Current Applied Physics, 40. 2022; http://hdl.handle.net/10204/12459.TY - Article AU - Kiarii, EM AU - Govender, Krishna K AU - Mamo, MA AU - Govender, PP AB - Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The work function, thermal transport, electronic and optical properties were calculated. The results revealed that the heterostructures are possible to be achieved with improved properties. The electronic and thermal transport properties were likened with the description of equations derived from Boltzmann transport theory and Mott expressed in the maximum achievable Figure merit. Orbital contributions from the electron movement show valence and conduction band atomic shells. DA - 2022-08 DB - ResearchSpace DP - CSIR J1 - Current Applied Physics, 40 KW - Theoretical calculations KW - Thermoelectric materials KW - Two-dimensional materials KW - Electronic properties KW - Optical properties LK - https://researchspace.csir.co.za PY - 2022 SM - 1567-1739 SM - 1878-1675 T1 - A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties TI - A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties UR - http://hdl.handle.net/10204/12459 ER -23689