Layer-by-layer design of nanostructured thermoelectrics: First-principles study of ZnO:organic superlattices fabricated by ALD/MLD. (April 2016)

• Record Type: Journal Article
• Authors: Karttunen, Antti J.; Tynell, Tommi; Karppinen, Maarit
• Is Part Of: Nano energy. Volume 22(2016:Apr.)
• Page Start: 338
• Page End: 348
• Publication Date: 2016-04
• Subjects: Thermoelectrics -- Nanocomposites -- Hybrid materials -- Inorganic–organic interfaces -- Atomic Layer Deposition -- Ab initio calculations; Nanoscience -- Periodicals; Nanotechnology -- Periodicals; Nanostructured materials -- Periodicals; Power resources -- Technological innovations -- Periodicals; Nanoscience; Nanostructured materials; Nanotechnology; Power resources -- Technological innovations; Periodicals; 621.042
• DOI: 10.1016/j.nanoen.2016.02.028
• Languages: English
• ISSNs: 2211-2855

Abstract

Abstract: Crystalline atomic/molecular layer deposited ZnO:organic superlattices form a fundamentally new exciting family of coherent multilayered thermoelectric materials. They retain the n-type electrical transport properties derived from the parent ZnO lattice, while the organic molecular layers reduce the thermal conductivity. The controlled nanostructuring opens up the possibility of improving the thermoelectric characteristics of the parent oxide. Here we employ quantum chemical methods to rationalize our experimental results on the ZnO:organic superlattices and determine the thermoelectric structure–property relationships arising from the nanoscale layer-by-layer engineering of ZnO. Our results reveal the importance of systematic tailoring of the organic superlattice component and provide us with atomic-level guidelines for the rational design of novel hybrid inorganic–organic thermoelectrics. Graphical abstract: Highlights: ZnO:organic superlattices can be designed and deposited in a layer-by-layer manner. Thermoelectric structure–property correlations elucidated by quantum chemistry. Simple modifications of the organic part enable engineering of the properties.