Maqola

Lead-free perovskites InSnX<sub>3</sub>(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Redi Kristian PingakDepartment of Physics, University of Nusa Cendana Faculty of Science and Engineering, Jl Adisucipto Penfui, Kupang, Nusa Tenggara Timur, 85001, INDONESIAA. HarbiDepartment of Chemistry, Hassan II University of Casablanca Faculty of Sciences Ben M'Sik, BoulevardCdt Driss El Harti B.P 7955, Ca Casablanca Chaouia - Ouardigha Casablanca, Casablanca, MA 202420, MOROCCOM. MoutaabbidDepartment of Chemistry, Hassan II University of Casablanca Faculty of Sciences Ben M'Sik, BoulevardCdt Driss El Harti B.P 7955, Ca, Casablanca, Casablanca, 202420, MOROCCOAlbert Zicko JohannesDepartment of Physics, University of Nusa Cendana Faculty of Science and Engineering, Jl Adisucipto Penfui, Kupang, East Nusa Tenggara, 85001, INDONESIANikodemus U.J. HauwaliDepartment of Physics Education, University of Nusa Cendana, Jl Adisucipto Penfui, Kupang, 85001, INDONESIAMinsyahril BukitDepartment of Physics, University of Nusa Cendana Faculty of Science and Engineering, Jl Adiscucipto Penfui, Kupang, East Nusa Tenggara, 85001, INDONESIAFidelis NittiDepartment of Chemistry, University of Nusa Cendana Faculty of Science and Engineering, Jl Adisucipto Penfui, Kupang, East Nusa Tenggara, 85001, INDONESIAMeksianis Z. NdiiMathematics, Universitas Nusa Cendana, Jl. Adisucipto, Kampus Baru Penfui, Kupang, 85001, INDONESIA

2023en

ABI

Annotatsiya

Abstract This study aims to explore for the first time the mechanical, electronic, optical and thermoelectric properties of cubic lead-free perovskites InSnBr 3 and InSnI 3 to investigate their potential applications in solar cell devices. Additionally, the previously examined InSnCl 3 perovskite is also included. The properties of the perovskites were determined using first-principles calculation based on the well-known Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) functional implemented in the Quantum Espresso package. One of the most important findings was that the bandgaps of the compounds decrease and undergo an indirect-to-direct bandgap transition when Cl is replaced by Br and I. This indicates that InSnBr 3 and InSnI 3 perovskites are more suitable for solar cell applications. The bandgap energies for InSnCl 3 , InSnBr 3 , and InSnI 3 perovskites are 0.59 eV (R→X), 0.44 eV (R→R), and 0.24 eV (R→R), respectively. The improved band gaps using the HSE06 functional are 2.35 eV, 2.13 eV, and 2.01 eV for the respective perovskites. The materials were found to possess chemical, mechanical, and thermodynamic stability as well as ductile behaviour. Furthermore, the materials exhibit remarkable optical properties, including high absorption coefficients and relatively small reflectivity. The calculated thermoelectric properties indicated high electrical conductivity and reasonable figure of merit values, making them promising candidates for the application in thermoelectric devices.

Hali tarjima qilinmagan

Identifikatorlar

DOI: 10.1088/2053-1591/acf984

Iqtiboslar va manbalar

2 ta iqtibos0 ta foydalanilgan manba

Koʻrsatkichlar — AkademScholar