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DS: Fachverband Dünne Schichten

DS 13: Poster

DS 13.51: Poster

Donnerstag, 20. März 2025, 18:00–20:00, P1

Resonance Raman and DFT analysis of structural and point defects in transparent conductive oxide SnO2:X (X=Ta, F) — •Lukas Prager¹, Carlos Romero Muñiz², Frans Munnik¹, Justus Haag¹, Ramon Escobar Galindo³, and Matthias Krause¹ — ¹Helmholtz-Zentrum Dresden - Rossendorf, Bautzner Landstraße 400, 01328 Dresden, Germany — ²Departamento de Física de la Materia Condensada, Universidad de Sevilla, Avda. Reina Mercedes s/n, 41012-Sevilla, Spain — ³Departamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, Virgen de África 7, 41011-Sevilla, Spain

Structural and point defects have a crucial influence on the electronic and optical properties of transparent conductive oxides. In this contribution we characterize different types of defects in SnO2:X (X = Ta, F) by the combination of laser-wavelength dependent Raman spectroscopy and state-of-the-art density functional theory (DFT) calculations using hybrid functionals.

Sn-vacancy- and O-interstitial-type point defects are found in transparent conductive SnO2:Ta thin films grown at 575 °C. These defects are responsible for strong, fingerprint-like Raman lines out of the phonon range of SnO2 [1], which are resonance-enhanced in the visible spectral range. The defects induce strong distortions of the electronic structure in the upper range of the valence band of Ta-doped SnO2. Moreover, the DFT calculation reveal a localized, molecular nature of the O interstitial and a delocalized nature of the Sn vacancy defect.

[1] M. Krause, et al., J. Mat. Chem. A 11, 17686-17698, (2023).

Keywords: TCO; DFT; Raman spectroscopy