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Informatics Institute faculty member Adem Tekin coauthored paper titled 'Light-Harvesting Lead-Free Mixed Cation Hybrid Halide Perovskites: A Density Functional Theory-Based Computational Screening Study' has been published in 'ACS Applied Energy Materials' dergisinde on January 3, 2024.


DOI: https://doi.org/10.1021/acsaem.3c02934

Abstract:
The popularity of hybrid organic–inorganic perovskite (HOIP) solar cells with a general formula of ABX3 is on the rise thanks to their remarkable increase in power conversion efficiencies. While the lead-based perovskites have the highest PCEs, environmental concerns about lead and lattice instability of these perovskites under the environmental conditions forced us to find alternative less toxic lead-free perovskites with enhanced environmental stability. In this context, substantial experimental and theoretical efforts have been directed toward the mixing of these three sites (A, B, and X). In this study, a comprehensive computational screening based on density functional theory has been carried out for the mixed cation halide perovskites with a general formula of AA′BX3 aiming to find promising lead-free candidates. In particular, 23 A/A′-cations, 29 divalent B-ions, and 4 X-anions were employed in the screening, leading to approximately a combination of 29,000 dual-cation perovskites. With the help of empirical tolerance and octahedral factors, this number has been reduced to 2710 perovskites and for each formation energy and band gap computations were completed in three common cubic, orthorhombic, and tetragonal phases. Our computational screening yielded that Sn, In, Hg, Cd, and Ge can be possible candidates for the replacement of Pb, and Cs is the most preferred A/A′ cation, which is followed by HA, NH4, MA, HA, HY, and FA. Nearly 200 novel perovskites, the majority of which have been proposed in this screening, with suitable formation energies and band gaps could be interesting for further validation through experimental studies.
Date 15 Jan 2024

İTÜ Informatics Institute

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ITU Informatics Institute provides graduate-level education and research in applied informatics, computer sciences, computational science and engineering, communication systems under the following programs.

Faculty members and students conduct research supported by national and international organızatıons in the fields of electromagnetic fields, communication systems/regulations, computational materials design, computational chemistry/biology, cryptography, signal/data processing/visualization, big data management, climate and ocean sciences, 

  • List of Most Influential Scientists; Associate Professor. B. Uğur Töreyin (article by Dr. John PA Ioannidis, K. W. Boyack and J. Baas published in the journal PLOS Biology)
  • Beltus Nkwawir Wiysobunri, the best project award in the Science category, in the 2020 International Students Project Competition
  • Argenit company, of which Dr. Abdulkerim Çapar is among the founding partners, received the "National-International Supports" First Prize of ITU ARI Teknokent.
  • TÜBİTAK 2242 University Students Project Competition in Priority Areas: Istanbul region first place - Ahmet Burak Özyurt
  • Best Presentation Award at ICAT'18 Conference: Sena Efsun Cebeci, 2018
  • Tubitak Incentive Award; 2016 Assoc. Prof. Adem Tekin
  • “Technical Paper” and “Willis H. Carrier” Award by the American Heating, Cooling and Air Conditioning Association; 2016 Assist. Prof. Dr. H. Salih Erden
  • Science Heroes Association Young Scientist of the Year Award; 2016 Assoc. B. Uğur Töreyin Best Poster Award at PRACEdays 2016 conference; Samet Demir
  • ITU Most Successful Thesis Award; 2016 Hatice Gokcan

There is also a High Performance Computing Laboratory established with the support of the State Planning Organization within the Institute.

Informatics Institute - Telephone +90 (212) 285 71 94

Informatics Institute - Fax +90 (212) 285 70 73

Informatics Institute- Address ITU Ayazaga Campus, 34469, Maslak/Istanbul

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