Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session B27: Applications of Semiconductors, Dielectrics, and Complex Oxides
11:15 AM–2:03 PM,
Monday, March 2, 2020
Room: 404
Sponsoring
Unit:
FIAP
Chair: Meeghage Perera, National Research Council
Abstract: B27.00008 : Surface structure and electronics of all-inorganic halide perovskites CsPbI3: A first-principles study of surface reconstructions*
View Presentation Abstract
Presenter:
Azimatu Seidu
(Applied Physics, Aalto University)
Authors:
Azimatu Seidu
(Applied Physics, Aalto University)
Patrick Rinke
(Applied Physics, Aalto University)
Jingrui Li
(Xi'an Jiaotong University)
The all-inorganic halide perovskite CsPbI3 is emerging as a promising perovskite solar cell (PSC) material with a power conversion efficiency of 18%. To further improve the efficiency and stability of CsPbI3-based PSCs, better knowledge of the materials surface and interface properties is required. In this work, we use density-functional theory and atomistic thermodynamics to calculate the surface phase diagrams of the (001) surfaces of CsPbI3 in the Pm-3m (α), P4/mbm and Pnma (γ) phases. We consider different add-atom and missing-atom reconstructions and investigate different growth regimes. For stable surface reconstructions in the surface phase diagram, we then calculate the electronic structure. Our results indicate that surfaces with CsI terminations, including the clean surface, are more stable. Surfaces with missing Pb atoms exhibit a unipolar self-doping behaviour with Cs and I atoms inducing transition energy levels in the valence and conduction bands, respectively. Even though the removal and addition of CsI and PbI2 complexes leads to considerable surface reconstructions, they remain electronically neutral and do not donate charge to the valence or conduction band.
*1. Finnish Academy of Science and Letters
2. Academy of Finland
3. Novel Materials Discovery (NOMAD)
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