Numerical Optimization of La0.5Ce0.5Fe0.9Zn0.1O3-Based Perovskite Solar Cell Using NiO as Hole Transport Layer and TiO2 as Electron Transport Layer for Enhanced Photovoltaic Performance Ranadip Kundu Advanced Theory and Simulations, 2026 Perovskite solar cells have become the most advanced among various solar‐energy conversion technologies owing to their highly efficient, flexible, and simple fabrication procedures. There is a growing focus on research toward lead‐free, eco‐friendly, and cheaper alternatives to conventional halide perovskites. In this work, La 0 . 5 Ce 0 . 5 Fe 0 . 9 Zn 0 . 1 O 3 (LCFZO), a stable and nontoxic oxide‐based perovskite, is explored as an absorber for single junction perovskite solar cells (PSCs). The bandgap of LCFZO 2.0 eV through Zn doping and stable structural and thermal behaviors make it a potential material for new generation solar cells. For the simulation‐based study, TiO 2 is used as the electron transport layer (ETL) due to conduction band alignment, low cost, and non‐toxicity, and NiO as the hole transport layer (HTL) for good hole extraction and chemical stability factors. A thorough investigation is carried out using SCAPS‐1D for numerical modeling, investigating the impact of absorber layer thickness, doping concentration, interface defect density, and series/shunt resistance on the photovoltaic performance. The presently simulated device offers an excellent efficiency up to 16.16% with LCFZO‐based PSC, making it a potential candidate for lead‐free, efficient, and stable photovoltaic devices. These results open doors to developing green and thermally stable perovskite solar cells in oxide perovskite frameworks.
Integrating Machine Learning With SCAPS-1D to Optimize Lead-Free LCCZO Perovskites for Sustainable Solar Energy Harvesting Ranadip Kundu Energy Storage, 2025 Perovskite solar cells (PSCs) have rapidly advanced as a next‐generation photovoltaic technology due to their high efficiency and flexible fabrication routes; however, the reliance on lead‐based absorbers raises concerns regarding toxicity and long‐term stability. This study introduces La 0.5 Ce 0.5 Co 0.9 Zn 0.1 O 3 (LCCZO), a double perovskite oxide, as a lead‐free, stable absorber candidate for eco‐friendly PSCs. First‐principles calculations validate its crystallographic stability and predict a direct bandgap of ~1.8 eV, suitable for efficient visible‐light absorption. Optical analysis reveals strong absorption and favorable dielectric properties, supporting low exciton binding and effective charge separation. Device simulations using SCAPS‐1D integrating TiO 2 and NiO as transport layers demonstrate optimal performance upon tuning absorber thickness, carrier density, and defect levels. A maximum power conversion efficiency (PCE) of 23.41% is achieved, with an open‐circuit voltage ( V oc ) of 1.42 V, short‐circuit current density ( J sc ) of 18.56 mA cm −2 , and fill factor (FF) of 88.92%. The device exhibits robust tolerance to bulk and interfacial defects, attributed to favorable band offsets and intrinsic defect chemistry. A machine learning model trained on simulated datasets accelerates performance prediction across parameter regimes, achieving ~82.5% accuracy and reducing computation time significantly. These results position LCCZO as a promising lead‐free absorber and highlight the synergy of computational design and machine learning for sustainable solar energy development.
Ac conductivity of transition metal oxide doped glassy nanocomposite systems: Temperature and frequency dependency Anindya Sundar Das, Madhab Roy, Dipankar Biswas, Ranadip Kundu, Amartya Acharya, Debasish Roy, Sanjib Bhattacharya Materials Research Express, 2018 Transition metal oxide (TMO) doped different types of semiconducting glassy systems of the common terminology as 0.3V2O5–0.7 (0.05AmOn–0.95ZnO) for AmOn = MoO3, SeO2, Nd2O3, and CdO have been prepared by melt quenching route. The frequency and temperature dependent conductivity of all the as-quenched glass nanocomposite samples has been investigated over a wide temperature and frequency range. Conductivity, depending on temperature and frequency, is well established using Jonscher’s universal power law and Almond-West formalism. The values of DC conductivity (σdc), polaron hopping frequency (ωH), frequency exponent (n), and power law exponent (s) have been computed. The value of n indicates three-dimensional motions of charge carriers or polarons, which is the main reason for high-frequency dispersion in the ac conductivity. The estimated values of activation energy of ac conduction (Eac), free energy of polaron migration (EH) and activation energy of DC conductivity (Edc) are mainly owing to polaron transport with the energy level in the optical band gap. Ac conductivity and temperature dependent power-law exponent (s) of the as-prepared glassy samples containing MoO3 and Nd2O3 are dominated by non-overlapping small polaron tunneling (NSPT). Conversely, correlated barrier hopping (CBH) solely controls the ac conductivity and temperature dependent power-law exponent (s) of the glassy samples containing SeO2 and CdO. It is ascertained that mobile charge carrier concentration is independent of temperature and only 20%–25% of the total charge carriers (polarons) contribute to the ac conductivity of the presently studied glassy systems.
Study of Electrical Transport of Ag2O – CdO – MoO3 Glass-Nanocomposite-Semiconductor Ranadip Kundu, Debasish Roy, Sanjib Bhattacharya Chemistryselect, 2017 Abstract Two series of semiconducting glass‐nanocomposites xAg 2 O – (1‐x) (0.1CdO – 0.9 MoO 3 ) and 0.3 Ag 2 O – 0.7 (yCdO – (1‐y) MoO 3 ) is prepared by melt‐quenching route. The formation of Ag 2 MoO 4, Ag 2 Mo 2 O 7 and Ag 6 Mo 10 O 33 nanocrystallites and CdO nanoparticles in glass‐nanocomposites is confirmed by the study of X‐ray diffraction (XRD) and field emission‐ scanning electron microscopic (FE‐SEM). The Fourier transform infrared (FT‐IR) spectra are being taken to find out stretching vibrations of monomeric tetrahedral orthomolybdate ion MoO 4 2− as well as stretching vibrations of Mo 2 O 7 2 – ions. Micro‐hardness of the as‐prepared samples is found to increase with load and shows a maximum for a particular load for different methods (Vicker's and Knoop's) and different compositions. The dc conductivity is described based on the polaron hopping approach to a wide temperature range. The variable range hopping Mott's (Greave's) model is employed to analyze the conductivity data at low (high) temperatures. The frequency exponent data show that ac conductivity is consistent with overlapping large polaron‐tunnelling (OLPT) model at all temperature.
Smart Optimization of Rare-Earth-Based Perovskite Solar Cells Using Machine Learning Approaches R Kundu Solid State Communications, 116380 , 2026 2026
Design and optimization of K 2 AMoI 6 (A = Rb, Na) lead-free perovskite solar cells using machine learning R Kundu Optical and Quantum Electronics 58 (1), 10 , 2025 2025 Citations: 5
Integrating Machine Learning With SCAPS‐1D to Optimize Lead‐Free LCCZO Perovskites for Sustainable Solar Energy Harvesting R Kundu Energy Storage 7 (8), e70302 , 2025 2025 Citations: 2
Machine learning-driven optimization of lead-free La0.6Ce0.4Mn0.9Cd0.1O3 perovskites for sustainable photovoltaic applications R Kundu Materials Science & Engineering B 323, 118796 , 2025 2025 Citations: 4
Numerical Optimization of La0. 5Ce0. 5Fe0. 9Zn0. 1O3‐Based Perovskite Solar Cell Using NiO as Hole Transport Layer and TiO2 as Electron Transport Layer for Enhanced … R Kundu Advanced Theory and Simulations, e01186 , 2025 2025 Citations: 5
Micromechanical hardness study and the effect of reverse indentation size on heat-treated silver doped zinc-molybdate glass nanocomposites S Bhattacharya, R Kundu, K Bhattacharya, A Poddar, D Roy Journal of Alloys and Compounds 770, 136-142 , 2019 2019 Citations: 19
Conductivity spectra of silver-phosphate glass nanocomposites: Frequency and temperature dependency D Biswas, R Kundu, AS Das, M Roy, D Roy, LS Singh, S Bhattacharya Journal of Non-Crystalline Solids 495, 47-53 , 2018 2018 Citations: 12
Ac conductivity of transition metal oxide doped glassy nanocomposite systems: temperature and frequency dependency AS Das, M Roy, D Biswas, R Kundu, A Acharya, D Roy, S Bhattacharya Materials Research Express 5 (9), 095201 , 2018 2018 Citations: 28
Anomalous electrical conductivity in selenite glassy nanocomposites AK Bar, K Bhattacharya, R Kundu, D Roy, S Bhattacharya Materials Chemistry and Physics 199, 322-328 , 2017 2017 Citations: 29
Study of Electrical Transport of Ag2O–CdO–MoO3 Glass‐Nanocomposite‐Semiconductor R Kundu, D Roy, S Bhattacharya ChemistrySelect 2 (21), 6100-6108 , 2017 2017 Citations: 9
Microstructure, electrical conductivity and modulus spectra of CdI2 doped nanocomposite-electrolytes R Kundu, D Roy, S Bhattacharya Physica B: Condensed Matter 507, 107-113 , 2017 2017 Citations: 12
Positron annihilation studies and complementary experimental characterization of x Ag 2 O–(1− x)(0.3 CdO–0.7 MoO 3) metal oxide glass nanocomposites R Kundu, S Bhattacharya, D Roy, PMG Nambissan RSC advances 7 (14), 8131-8141 , 2017 2017 Citations: 13
Electrical relaxation and grain boundary effect in CdI2 doped glass-nanocomposites AK Bar, K Bhattacharya, R Kundu, D Roy, S Bhattacharya Journal of Non-Crystalline Solids 452, 169-175 , 2016 2016 Citations: 9
Relaxation of Cu +2 in selenite glass nanocomposites AK Bar, R Kundu, D Roy, S Bhattacharya AIP Conference Proceedings 1728 (1), 020124 , 2016 2016
On the mechanical properties of selenite glass nanocomposites AK Bar, R Kundu, D Roy, S Bhattacharya AIP Conference Proceedings 1728 (1), 020396 , 2016 2016 Citations: 3
Electrical and mechanical properties of ZnO doped silver-molybdate glass-nanocomposite system R Kundu, D Roy, S Bhattacharya AIP Conference Proceedings 20064 (2016) , 2016 2016
Interpretation of dc and ac conductivity of Ag2O–SeO2–MoO3 glass-nanocomposite-semiconductor S Bhattacharya, R Kundu, AS Das, D Roy Materials Science and Engineering: B 197, 51-57 , 2015 2015 Citations: 11
Electrical transport of mixed phased glassy nanocomposites R Kundu, D Roy, S Bhattacharya Transactions of the Indian Ceramic Society 74 (1), 35-40 , 2015 2015 Citations: 10
Conductivity of Cu+ 2 ion-conducting glassy nanocomposites AK Bar, D Roy, R Kundu, MPF Graca, MA Valente, S Bhattacharya Materials Science and Engineering: B 189, 21-26 , 2014 2014 Citations: 5
Giant Hardness of Heat-Treated Glass-Nanocomposites AK Bar, R Kundu, D Roy, S Bhattacharya Journal of Advanced Physics 3 (3), 241-243 , 2014 2014 Citations: 2
MOST CITED SCHOLAR PUBLICATIONS
Anomalous electrical conductivity in selenite glassy nanocomposites AK Bar, K Bhattacharya, R Kundu, D Roy, S Bhattacharya Materials Chemistry and Physics 199, 322-328 , 2017 2017 Citations: 29
Ac conductivity of transition metal oxide doped glassy nanocomposite systems: temperature and frequency dependency AS Das, M Roy, D Biswas, R Kundu, A Acharya, D Roy, S Bhattacharya Materials Research Express 5 (9), 095201 , 2018 2018 Citations: 28
Micromechanical hardness study and the effect of reverse indentation size on heat-treated silver doped zinc-molybdate glass nanocomposites S Bhattacharya, R Kundu, K Bhattacharya, A Poddar, D Roy Journal of Alloys and Compounds 770, 136-142 , 2019 2019 Citations: 19
Positron annihilation studies and complementary experimental characterization of x Ag 2 O–(1− x)(0.3 CdO–0.7 MoO 3) metal oxide glass nanocomposites R Kundu, S Bhattacharya, D Roy, PMG Nambissan RSC advances 7 (14), 8131-8141 , 2017 2017 Citations: 13
Conductivity spectra of silver-phosphate glass nanocomposites: Frequency and temperature dependency D Biswas, R Kundu, AS Das, M Roy, D Roy, LS Singh, S Bhattacharya Journal of Non-Crystalline Solids 495, 47-53 , 2018 2018 Citations: 12
Microstructure, electrical conductivity and modulus spectra of CdI2 doped nanocomposite-electrolytes R Kundu, D Roy, S Bhattacharya Physica B: Condensed Matter 507, 107-113 , 2017 2017 Citations: 12
Interpretation of dc and ac conductivity of Ag2O–SeO2–MoO3 glass-nanocomposite-semiconductor S Bhattacharya, R Kundu, AS Das, D Roy Materials Science and Engineering: B 197, 51-57 , 2015 2015 Citations: 11
Electrical transport of mixed phased glassy nanocomposites R Kundu, D Roy, S Bhattacharya Transactions of the Indian Ceramic Society 74 (1), 35-40 , 2015 2015 Citations: 10
Study of Electrical Transport of Ag2O–CdO–MoO3 Glass‐Nanocomposite‐Semiconductor R Kundu, D Roy, S Bhattacharya ChemistrySelect 2 (21), 6100-6108 , 2017 2017 Citations: 9
Electrical relaxation and grain boundary effect in CdI2 doped glass-nanocomposites AK Bar, K Bhattacharya, R Kundu, D Roy, S Bhattacharya Journal of Non-Crystalline Solids 452, 169-175 , 2016 2016 Citations: 9
Design and optimization of K 2 AMoI 6 (A = Rb, Na) lead-free perovskite solar cells using machine learning R Kundu Optical and Quantum Electronics 58 (1), 10 , 2025 2025 Citations: 5
Numerical Optimization of La0. 5Ce0. 5Fe0. 9Zn0. 1O3‐Based Perovskite Solar Cell Using NiO as Hole Transport Layer and TiO2 as Electron Transport Layer for Enhanced … R Kundu Advanced Theory and Simulations, e01186 , 2025 2025 Citations: 5
Conductivity of Cu+ 2 ion-conducting glassy nanocomposites AK Bar, D Roy, R Kundu, MPF Graca, MA Valente, S Bhattacharya Materials Science and Engineering: B 189, 21-26 , 2014 2014 Citations: 5
Machine learning-driven optimization of lead-free La0.6Ce0.4Mn0.9Cd0.1O3 perovskites for sustainable photovoltaic applications R Kundu Materials Science & Engineering B 323, 118796 , 2025 2025 Citations: 4
Conductivity Relaxation of ZnO Doped Glassy Nanocomposites R Kundu, D Roy, S Bhattacharya Journal of Advanced Physics 3 (3), 237-240 , 2014 2014 Citations: 4
On the mechanical properties of selenite glass nanocomposites AK Bar, R Kundu, D Roy, S Bhattacharya AIP Conference Proceedings 1728 (1), 020396 , 2016 2016 Citations: 3
Integrating Machine Learning With SCAPS‐1D to Optimize Lead‐Free LCCZO Perovskites for Sustainable Solar Energy Harvesting R Kundu Energy Storage 7 (8), e70302 , 2025 2025 Citations: 2
Giant Hardness of Heat-Treated Glass-Nanocomposites AK Bar, R Kundu, D Roy, S Bhattacharya Journal of Advanced Physics 3 (3), 241-243 , 2014 2014 Citations: 2
Polaron Transport of Nano-CdO Embedded Glass-Semiconductor GC Mishra, AS Das, R Kundu, D Roy, S Ray, AK Bar, S Bhattacharya Journal of Advanced Physics 3 (3), 254-257 , 2014 2014 Citations: 1
Smart Optimization of Rare-Earth-Based Perovskite Solar Cells Using Machine Learning Approaches R Kundu Solid State Communications, 116380 , 2026 2026