A new approach to modelling Kelvin probe force microscopy of hetero-structures in the dark and under illumination Yong Huang 1 · Alexandre Gheno 2 · Alain Rolland 1 · Laurent Pedesseau 1 · Sylvain Vedraine 2 · Olivier Durand 1 · Johann Bouclé 2 · James P. Connolly 3 · Lioz Etgar 4 · Jacky Even 1 Received: 17 August 2017 / Accepted: 21 December 2017 © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract A numerical method is proposed to model Kelvin probe force microscopy of hetero-structures in the dark and under illumination. It is applied to FTO/TiO 2 and FTO/ TiO 2 /MAPbI 3 structures. The presence of surface states on the top of the TiO 2 layers are revealed by combining theoretical computation and experimental results. Basic features of Kelvin probe force microscopy under illumination, namely surface photovoltage, are simulated as well. The method paves the way toward further investigations of more complicated optoelectronic devices. Keywords KPFM · Drift–diffusion · Hetero-structures · SPV · Halide perovskite This article is part of the Topical Collection on Numerical Simulation of Optoelectronic Devices, NUSOD’ 17. Guest edited by Matthias Auf der Maur, Weida Hu, Slawomir Sujecki, Yuh-Renn Wu, Niels Gregersen, Paolo Bardella. & Yong Huang yong.huang@insa-rennes.fr & Jacky Even jacky.even@insa-rennes.fr 1 INSA de Rennes, UMR 6082, CNRS, Fonctions Optiques pour les Technologies de l’Information (FOTON), 35708 Rennes, France 2 Universite ´ de Limoges/CNRS, UMR 7252, XLIM, 87060 Limoges Cedex, France 3 Institut Photovoltaı ¨que de l’I ˆ le de France (IPVF), 92160 Antony, France 4 Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel 123 Opt Quant Electron (2018)50:41 https://doi.org/10.1007/s11082-017-1305-z