Y₂Ti₂O₅S₂ - a promising n-type oxysulphide for thermoelectric applications.

ABSTRACT: Thermoelectric materials offer an unambiguous solution to the ever-increasing global demand for energy by harnessing the Seebeck effect to convert waste heat to electrical energy. Mixed-anion materials are ideal candidate thermoelectric materials due to their thermal stability and potential for "phonon-glass, electron-crystal" behaviour. In this study, we use density-functional theory (DFT) calculations to investigate Y₂Ti₂O₅S₂, a cation-deficient Ruddlesden-Popper system, as a potential thermoelectric. We use hybrid DFT to calculate the electronic structure and band alignment, which indicate a preference for n-type doping with highly anisotropic in-plane and the out-of-plane charge-carrier mobilities as a result of the anisotropy in the crystal

SUBMITTER: Brlec K 

PROVIDER: S-EPMC9382646 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature