Proceedings of Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP23)
Publication date: 21st November 2022
In this study, the defect structures of CsSnI3, CsGeI3 and Ge-alloyed Cs2SnGeI6 double perovskites are analyzed using density functional theory to find clues for finding lead free perovskite solar cells materials. Calculations were performed using VASP with the PBE functional, a cut-off energy of 520 eV and a cell size of 2 × 2 × 2.
We predict defect formation in perovskite crystals by calculating the formation energy ΔH(α,q) [1] of a defect α in charge state q for a series of possible defects such as vacancies, interstitial atoms and so on. To calculate the energy of defect formation for CsSnI3, for example, the formation energies ΔHf of competing phases such as Cs, Sn, I, CsI, SnI2, SnI4, and Cs2SnI6 were calculated, and a phase diagram was created considering the conditions for thermodynamically stable formation of CsSnI3 and for not forming other competing phases (e.g., CsI).
The chemical potential phase diagram of CsSnI3 and CsGeI3 reveals regions of chemical potential where CsSnI3 and CsGeI3, respectively, are stable and where the phases become unstable at the boundary of competing phases. We also found a thermodynamically stable region for Cs2SnGeI6.
In the poster, we will discuss the defect structures analyzed based on these phase diagrams.
This research is supported by NEDO project of "Research and Development Program for Promoting Innovative Clean Energy Technologies Through International Collaboration".
The computation was performed at the Center for Computational Materials Science, Institute for Materials Research, Tohoku University for the use of MASAMUNE-IMR (MAterials science Supercomputing system for Advanced MUlti-scale simulations towards NExt-generation-Institute for Materials Research).
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