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DS: Fachverband Dünne Schichten
DS 5: Two-dimensional Materials
(Joint session of DS and HL, organized by HL)
DS 5.7: Vortrag
Montag, 7. März 2016, 11:45–12:00, H16
Transparent Conducting Materials: Insights from HighThroughput — •Pino D'Amico1,2, Alice Ruini1,2, Alessandra Catellani2, Arrigo Calzolari2, Marco Fornari3, 5, and Marco B. Nardelli4, 5 — 1FIM-UNIMORE, Modena, Italy — 2CNR-NANO S3, Modena, Italy — 3Central Michigan Univ., Mt. Pleasant, USA — 4Univ. of North Texas, Denton, USA — 5Duke Univ., Durham, USA
Good electrical conductivity and optical transparency in the visible domain are the physical properties required in order to have Transparent Conducting Material (TCM). Various semiconductors becomes TCM when doped and up to now their discovery has followed an a-posteriori path: take a material and investigate its physical properties in order to see if it is a good TCM. Thanks to the large amount of data available in the AFLOWLIB repository[1], we use instead an inverse-design approach in order to search for new possible TCMs: starting from the paradigmatic case of ZnO[2] we have identified the physical descriptors representing a TCM and extracted from the database a list of materials having the required characteristics using highthroughput techniques. We investigated doped structures of resulting materials inserting substitutional elements in a systematic way with a given concentration. We will present an accurate study of both conductivity and optical properties of the doped structures obtained by means of a newly developed numerical tool based on Boltzmann theory and dielectric function calculations[3] and reliyng on an efficient ab-initio tight-binding representation of the lattice structures[4]. [1]www.aflowlib.org; [2]ACS Photonics 1, 703 (2014); [3]preprint(2015); [4]arXiv:1509.02558 (2015).