Статья

Design Insights into La<sub>2</sub>NiMnO<sub>6</sub>-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks

M. Khalid HossainDepartment of Advanced Energy Engineering Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka 816-8580, JapanA. A. ArnabDepartment of Electrical & Electronic Engineering, Ahsanullah University of Science and Technology, Dhaka 1208, BangladeshDip Prakash SamajdarDepartment of ECE, Indian Institute of Information Technology, Design & Manufacturing, Jabalpur, Madhya Pradesh 482005, IndiaMirza H. K. RubelDepartment of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, BangladeshM. M. HossainDepartment of Advanced Energy Engineering Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka 816-8580, JapanMd. Rasidul IslamDepartment of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, BangladeshRanjit Chandra DasMaterials Science and Engineering, Florida State University, Tallahassee, Florida 32306, United StatesH. BencherifLEREESI, Higher National School of Renewable Energies, Environment and Sustainable Development, Batna 05078, AlgeriaMd. Ferdous RahmanAdvanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, BangladeshJaya MadanVLSI Centre of Excellence, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, Punjab 140401, IndiaRahul PandeyVLSI Centre of Excellence, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, Punjab 140401, IndiaSagar BhattaraiDepartment of Physics, Arunachal University of Studies, Namsai, Arunachal Pradesh 792103, IndiaMongi AmamiDepartment of Chemistry, College of Sciences, King Khalid University, P.O. Box 9004 Abha, Saudi ArabiaD. K. DwivediDepartment of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, Uttar Pradesh 273010, India

2023en

ABI

Аннотация

Nontoxic and inorganic lead-free double perovskite La2NiMnO6 (LNMO) has achieved tremendous attention as an absorber layer of a solar cell (SC) structure due to its outstanding optoelectronic properties to support photovoltaic (PV) applications. In order to check the feasibility of LNMO as a potential SC absorber material, the structural, electronic, and optical properties of LNMO are computed within the realm of density functional theory (DFT). The computed energy band diagram confirms that LNMO is a degenerate semiconductor with an indirect band gap (Eg) of ∼0.58 eV. In addition, the density of states (DOS) implies that the d-orbital electron of Mn and Ni elements and p-orbitals of O elements contributed significantly to the electronic conductivity of the material. The electronic charge density map and Mulliken population analyses manifest robust electronic charge accumulation around the O atom and the strong covalent bonding nature of Ni–O and Mn–O bonds, respectively. The strong absorption peaks in the infrared (20.0 eV), visible (2.6 eV), and near-ultra-violet (7 eV) regions reflect the true potential of LNMO as a PV material. Furthermore, the SCAPS-1D simulation tool is used to investigate the best-optimized electron transport layer (ETL)/LNMO/hole transport layer (HTL) SC configurations where PCBM, ZnO, C60, and WS2 are used as ETLs, while CuSCN, NiO, P3HT, PEDOT:PSS, ZnO, and CuSCN are used as HTLs. The WS2/LNMO/CFTS solar structure exhibited the best power conversion efficiency (PCE) of ∼20.18% among 24 different solar device combinations. The four best SC configurations are chosen for PV performance analysis through a variation in the ETL and absorber layer thicknesses. Furthermore, the impact of the variation of the series and shunt resistances of these SC structures are investigated. For deeper insights, the C–V plots, generation and recombination rates, J–V curves, and quantum efficiency plots are analyzed for the investigated configurations.

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Идентификаторы

DOI: 10.1021/acs.energyfuels.3c02361

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Цитирований: 3Использованных источников: 0

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