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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Wang, Hongxia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (23/23 displayed)
- 2024Unraveling the Mechanism of Alkali Metal Fluoride Post‐Treatment of SnO<sub>2</sub> for Efficient Planar Perovskite Solar Cellscitations
- 2024Oxygen-Mediated (0D) Cs4PbX6 Formation during Open-Air Thermal Processing Improves Inorganic Perovskite Solar Cell Performancecitations
- 2024Oxygen-Mediated (0D) Cs4PbX6 Formation during Open-Air Thermal Processing Improves Inorganic Perovskite Solar Cell Performancecitations
- 2024Polymorphous nanostructured metallic glass coatings for corrosion protection of medical grade Ti substratecitations
- 2023Nanomechanical surface properties of co-sputtered thin film polymorphic metallic glasses based on Ti-Fe-Cu, Zr-Fe-Al, and Zr-W-Cucitations
- 2022Study of Pb-based and Pb-free perovskite solar cells using Cu-doped Ni1-xO thin films as hole transport materialcitations
- 2022Simulation of perovskite solar cells using molybdenum oxide thin films as interfacial layer for enhancing device performancecitations
- 2022Surface Treatment of Inorganic CsPbI3 Nanocrystals with Guanidinium Iodide for Efficient Perovskite Light-Emitting Diodes with High Brightnesscitations
- 2021Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculationscitations
- 2020Strategically Constructed Bilayer Tin (IV) Oxide as Electron Transport Layer Boosts Performance and Reduces Hysteresis in Perovskite Solar Cellscitations
- 2019Multi-biofunctional properties of three species of cicada wings and biomimetic fabrication of nanopatterned titanium pillarscitations
- 2019Ab initio atomistic insights into lead-free formamidinium based hybrid perovskites for photovoltaics and optoelectronicscitations
- 2019Low hysteresis perovskite solar cells using e-beam evaporated WO3-x thin film as electron transport layercitations
- 2019Efficiency enhancement of Cu2ZnSnS4 thin film solar cells by chromium dopingcitations
- 2019Evaluation of particle beam lithography for fabrication of metallic nano-structurescitations
- 2018[Front cover] Tuning the amount of oxygen vacancies in sputter-deposited SnOx films for enhancing the performance of perovskite solar cells (ChemSusChem 18/2018)
- 2018Insight into lead-free organic-inorganic hybrid perovskites for photovoltaics and optoelectronics: A first-principles studycitations
- 2018Optimization of Mo/Cr bilayer back contacts for thin-film solar cellscitations
- 2018Thermal effect on CZTS solar cells in different process of ZnO/ITO window layer fabricationcitations
- 2018Tuning of oxygen vacancy in sputter-deposited SnOx films for enhancing the performance of perovskite solar cellscitations
- 2017Prospects of e-beam evaporated molybdenum oxide as a hole transport layer for perovskite solar cellscitations
- 2017Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulationscitations
- 2016Investigation of the electrochemical growth of a Cu-Zn-Sn film on a molybdenum substrate using a citrate solutioncitations
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article
Ab initio atomistic insights into lead-free formamidinium based hybrid perovskites for photovoltaics and optoelectronics
Abstract
Lead (Pb) free non-toxic halide perovskites have drawn significant interest because of their promising optoelectronic properties and wide range of potential applications. Here we report the structural, electronic, optical and elastic properties of formamidinium (FA) based Pb-free non-toxic halide hybrid perovskites FABX<sub>3</sub> [FA = CH(NH<sub>2</sub>)<sub>2</sub>; B = Sn, Ge; X = I, Br, Cl]. These properties are compared with its Pb-based counterparts FAPbX<sub>3</sub> (X = I, Br, Cl). Our first-principles density functional theory (DFT) investigations reveal that the selected materials are semiconductors having direct band gap. The results reveal that the studied compounds have low carrier effective masses, high absorption coefficients and high optical conductivities that make the materials promising for a vast range of optoelectronic applications. Our study also indicates that both the tin (Sn) and germanium (Ge) containing iodides have superior optoelectronic properties over the considered Pb-free bromides and chlorides. In addition, the Sn-containing iodide (FASnI<sub>3</sub>) shows better flexibility than its Ge-containing counterpart in terms of the investigated mechanical properties. More specifically, the perovskite FASnI<sub>3</sub> would be the preferred Pb-free material for photovoltaic applications because of its low carrier effective mass and high absorption coefficient as well as the good material ductility. These results can help understanding the structure-property relationships of hybrid perovskites for the development of non-toxic sustainable optoelectronic devices.