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DFT Study of Skutterudite CoSb 3 and In 0.2 Co 4 Sb 12 Thermoelectric Heterostructures with 2D–WSe 2
Author(s) -
Kiarii Ephraim Muriithi,
Govender Krishna Kuben,
Mamo Messai Adenew,
Govender Penny Poomani
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201801870
Subject(s) - skutterudite , heterojunction , thermoelectric effect , materials science , band gap , optoelectronics , doping , condensed matter physics , indium , density functional theory , charge carrier , thermoelectric materials , chemistry , computational chemistry , thermodynamics , physics
Abstract Recently, two–dimensional WSe 2 transition–metal dichalcogenides have been used for novel electronic devices. However, its influence on the electronic and optical properties of thermoelectric Skutterudite CoSb 3 and In 0.2 Co 4 Sb 12 is unknown. Despite the increased potential of energy conversion obtained by doping CoSb 3 with indium, further theoretical study is necessary to understand the origin of this enhancement. Heterostructures of hybrid WSe 2 /CoSb 3 and WSe 2 /In 0.2 Co 4 Sb 12 are investigated in this study using a density functional theory calculation. The electronic structure, energy, geometry optimisation and optical properties are analysed for the individual components in the heterostructure. The obtained results show that pure CoSb 3 has a bandgap of 0.456 eV, and In 0.2 Co 4 Sb 12 has a zero bandgap, while the calculated bandgap for WSe 2 is found to be 1.482 eV. The heterostructures show an exceptional absorption in the infrared region where the heat energy mainly dominates. The charge transfer study indicates a built–in potential at the interface, which ensures easy separation of charge generated carriers and thus, improved the thermoelectric performance.