Dresden 2020 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 42: Oxide semiconductors

HL 42.9: Talk

Wednesday, March 18, 2020, 12:00–12:15, POT 51

defect compensation in the p-type transparent oxide Ba2BiTaO6 — •Diana Dahliah, Gian-Marco Rignanese, and Geoffroy Hautier — institute of Condensed Matter and Nanoscience (IMCN), Universit e catholique de Louvain (UCLouvain), Louvain-la-Neuve, Belgium

Transparent Conducting Oxides TCOs, combine a wide bandgap with good conductivity properties, such an unusual combination can be obtained by doping (n-type or p-type) a wide band gap oxide. p-type conductors are lagging behind in their performance because of the low hole mobility due to the presence of localized O 2p orbitals in the valence band. Breaking this localization and finding a p-type material with good conductivity as the one of n-type TCOs will make a revolution in the industry and will flip the type of materials that are used in some industrial applications. In a recent paper, Ba2BiTaO6 was reported as remarkable high mobility p-type TCOs though its conductivity is limited by charge compensation[1]. Here, we used first principles computations to investigate the reasons behind such a low conductivity from a defects physics standpoint. The calculated defect formation energies confirm that K is an adequate p-type shallow extrinsic dopant but that high p-type doping is prevented by the presence of compensating defects. Our work stresses the inherent difficulty in doping Ba2BiTaO6, we also highlight the potential directions for future improvements in its conductivity.

[1] A. Bhatia et al., Chem. Mater. 28, 30-34 (2016)