Optimizing Carrier Dynamics and Charge Extraction in FA-Based Tin Perovskites Through Dominant Band Offset Engineering Over Doping Rajesh K. Sharma, Hitarth N. Patel, Dhruv S. Thakur, Vivek Garg IEEE Transactions on Electron Devices, 2026 Formamidinium tin iodide (FASnI<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub>) is a promising lead-free perovskite absorber, but its performance is limited by Sn-related defect formation and interfacial recombination. We investigate carrier dynamics in an inverted device architecture (ITO/PEDOT:PSS/ FASnI<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub>/C<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">60</sub>/BCP/Ag) by systematically tuning transport-layer doping, band alignment, and contact energetics. Band offset engineering is identified as the primary efficiency determinant: optimized conduction band offset (CBO) at the absorber/electron transport layer (ETL) interface and valence band offset (VBO) at the hole transport layer (HTL)/absorber interface suppress nonradiative losses and enable a power conversion efficiency (PCE) of 25.79%. Doping in the practical range of <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$10^{{18}}{\!}-{\!}10^{{20}}$</tex-math> </inline-formula> cm<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">${}^{-{3}}$</tex-math> </inline-formula> has minimal impact on PCE, although higher doping broadens the accessible CBM/VBM range, offering flexibility when selecting compatible transport-layer materials. To assess operational stability, Sn-related vacancy/interstitial defects and Sn<inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">${}^{{2+}}$</tex-math> </inline-formula> oxidation pathways are explicitly incorporated. Light soaking initially passivates defects before prolonged illumination increases oxidation-induced vacancy density, while moisture and forward-bias accelerate trap formation following first-order defect evolution kinetics. These results demonstrate that both efficient carrier extraction and controlled suppression of Sn-defect evolution are essential for achieving high-performance, stable, and lead-free FASnI<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> photovoltaics.
Enhancement of Functionalized 1T-NbS2 Monolayer Properties for the Superior Anode of Na-Ion Batteries Jasil T K, Ashish Kumar Yadav, Gyanendra Kumar Maurya, Vivek Garg, Sushil Kumar Pandey IEEE Transactions on Nanotechnology, 2025 One of the most important factors influencing the performance of Na-ion batteries (NIBs) is the anode’s quality. Currently, NIB anodes have numerous disadvantages, including low capacity, rapid volume change, temperature variable conductivity and poor thermal/chemical stability. In this work, the electronic and transport properties of undoped, doped and defective 1T-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayers were investigated using density functional theory calculations. The maximum quantum capacitance of 1T-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> with S-vacancy (V<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">S</sub>-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>) changes from 20.49 to 16.92 μF/cm<sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> across temperature ranges of 200 K to 1000 K, indicating its suitability as anode with temperature-stable capacity. The 1T-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> monolayers exhibit high electrical conductivity with less than 6% fluctuation across a temperature range of 200 K to 1000 K, indicating thermally stable conductance. The 1T-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> layered structure has substantially larger interlayer spacing of 0.615 nm than the size of Na ion (0.095 nm), as well as a relatively tiny variation (0.05 eV for V<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">S</sub>-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>) in cohesive energies between sodiated and de-sodiated phases, making it a good choice for anodes. For V<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">S</sub>-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>, the seebeck coefficient ranges from -5 to -40 μV/K, which is often obtained by the most commonly used Na-metal anode, demonstrating its appropriateness as anode. According to our findings, 1T-NbS<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> is a great option for thermally stable NIB electrode applications.
Unveiling the Potential of Cs3Sb2ClxI9-x-Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation Sarita Manjhi, Gaurav Siddharth, Sushil K. Pandey, Brajendra S. Sengar, Vivek Garg Advanced Theory and Simulations, 2024 Lead‐free Perovskite‐inspired materials (PIM) have become the most promising candidate for indoor photovoltaics (IPV) because of their low toxicity and high performance. In this study, the potential of one of the lead‐free PIMs, Cesium antimony chloride iodide (Cs3Sb2ClxI9‐x), is explored for IPV devices. Recent experimental research work on a Cs3Sb2ClxI9‐x− based solar cell with a power conversion efficiency (PCE) of 3.7% is considered for the baseline model development. The device performance is further optimized by investigating 1) absorber thickness and defect density, 2) band alignment of Electron Transport Layer (ETL)/Absorber, ETL Doping concentration and absorber/ETL interface defect density, 3) band alignment of Hole Transport Layer (HTL)/Absorber, HTL Doping concentration, and absorber/HTL interface defect density, 4) work function of metal contacts, 5) series and shunt resistances. After device optimization, the simulated device under 1000 lux WLED is able to achieve Jsc, Voc, FF, and PCE of 1.8 mA cm−2, 1.46 V, 89.3%, and 45.05%, respectively. Further, an evaluation of the performance of the optimized device under various indoor light sources, including White Light Emitting Diode (WLED), halogen, and Compact Fluorescent Lamp (CFL), is conducted in order to assess its performance under widely utilized lighting conditions.
Exploring Multi-Level ETL and HTL Configurations for High-Efficiency Lead-Free Cs2AgBiBr6 Double Perovskite Solar Cells: A Design and Simulation Study Vipul Vaibhav Mishra, Anuj Kumar Sharma, Gaurav Siddharth, Vivek Garg, Brajendra Singh Sengar Energy Technology, 2024 Cs2AgBiBr6 is a promising lead‐free double perovskite solar cells (PSCs) material. Its full potential has yet to be realized due to issues with its large band gap and the optimization of the alignment of the electron transport layer (ETL) and hole transport layer (HTL). The photovoltaic performance of Cs2AgBiBr6‐based devices has been optimized using ZnO, IGZO, TiO2, WS2, PCBM, and C60 ETLs and Cu2O, CuScN, CuSbS2, NiO, P3HT, PEDOT: PSS, Spiro MeOTAD, CuI, CuO, V2O5, CBTS, and CFTS HTLs. It has been observed by simulation study that Cs2AgBiBr6‐based devices exhibit remarkably high photoconversion efficiency when combined with certain ETLs. To better understand the performance, we examine how the best device structures are affected by the absorber and ETL thickness, ETL carrier density, series and shunt resistance, generation, and recombination rate. The findings suggest that TiO2 and ZnO ETLs, in conjunction with CBTS HTL, exhibit good potential for producing high‐efficiency (η > 13%) Cs2AgBiBr6‐based heterojunction solar cells with an ITO/ETL/Cs2AgBiBr6/CBTS/Au device structure. Optimization of the valence band offset (VBO) at the CBTS/Cs2AgBiBr6 interface reveals that reduced VBO value has a beneficial impact on the performance of the solar cell. This modeling work gives a prospective route for manufacturing lead‐free Cs2AgBiBr6 PSCs.
Band alignment study and plasmon generation at dual ion-beam sputtered Ga:ZnO/ Ga:MgZnO heterojunction interface Vishnu Awasthi, Vivek Garg, Brajendra S. Sengar, Rohit Singh, Sushil Kumar Pandey, Shailendra Kumar, C. Mukherjee, Shaibal Mukherjee 2016 Compound Semiconductor Week Csw 2016 Includes 28th International Conference on Indium Phosphide and Related Materials Iprm and 43rd International Symposium on Compound Semiconductors Iscs 2016, 2016
Unveiling the photovoltaic potential of β-AgBiS2 for flexible solar cell applications: A DFT-Based investigation DS Thakur, RK Sharma, V Garg Materials Today Chemistry 53, 103488 , 2026 2026
Engineered earth abundant Cu2BaSn (S, Se) 4 thin films for indoor energy harvesting HN Patel, RK Sharma, D Joshi, V Garg Solar Energy 308, 114398 , 2026 2026
Optimizing Carrier Dynamics and Charge Extraction in FA-Based Tin Perovskites Through Dominant Band Offset Engineering Over Doping RK Sharma, HN Patel, DS Thakur, V Garg IEEE Transactions on Electron Devices , 2026 2026
Advanced bandgap grading techniques for high-efficiency FA-based tin perovskite solar cells RK Sharma, HN Patel, DS Thakur, V Garg, S Yadav Solar Energy Materials and Solar Cells 292, 113791 , 2025 2025 Citations: 2
Enhancement of Functionalized 1T-NbS2 Monolayer Properties for the Superior Anode of Na-ion Batteries TK Jasil, AK Yadav, GK Maurya, V Garg, SK Pandey IEEE Transactions on Nanotechnology , 2025 2025
Insights into the potential of Sb alloyed Cu2AgBiI6-based solar cells: for efficient indoor energy-harvesting A Kumar, G Siddharth, P Dwivedi, SK Pandey, BS Sengar, V Garg Solar Energy 286, 113188 , 2025 2025 Citations: 7
DFT-based accurate and efficient bandgap prediction of CsSnI3-xBrx and parameter optimization for enhanced perovskite solar cell performance DS Thakur, RK Sharma, V Garg, S Yadav Physica B: Condensed Matter 697, 416693 , 2025 2025 Citations: 11
Investigating ASnI2Br wide bandgap tin perovskite for bifacial solar cells: Modeling of bifacial efficiency with comparative analysis RK Sharma, HN Patel, DS Thakur, V Garg, S Yadav Solar Energy 283, 113017 , 2024 2024 Citations: 4
A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe 2 in CO 2 -rich environment VP Vinturaj, AK Yadav, R Singh, V Garg, R Bhardwaj, KM Ajith, ... Journal of Molecular Modeling 30 (8), 250 , 2024 2024 Citations: 12
Bandgap engineering of earth-abundant Cu2BaSn (S1-xSex) 4 for photovoltaic application: A systematic approach to double grading HN Patel, RK Sharma, D Joshi, V Garg Solar Energy Materials and Solar Cells 269, 112792 , 2024 2024 Citations: 5
Impact of S/D Extension Length and Sheet Stacking on Transient Behavior of Nanosheet FETs S Srivastava, S Doge, S Panwar, V Garg, S Yadav, L Chandra, A Acharya 2024 IEEE International Symposium on Circuits and Systems (ISCAS), 1-4 , 2024 2024 Citations: 3
DFT Calculations for Temperature Stable Quantum Capacitance of VS 2 Based Electrodes for Supercapacitors AK Yadav, NS Shreevathsa, R Singh, PP Das, V Garg, SK Pandey IEEE Transactions on Nanotechnology 23, 132-138 , 2024 2024 Citations: 11
Exploring Multi‐Level ETL and HTL Configurations for High‐Efficiency Lead‐Free Cs2AgBiBr6 Double Perovskite Solar Cells: A Design and Simulation Study VV Mishra, AK Sharma, G Siddharth, V Garg, BS Sengar Energy Technology, 2400578 , 2024 2024 Citations: 11
Comprehensive Modeling of High‐Performance All‐Inorganic Cs2TiBr6‐Based Perovskite Solar Cells S Kumar, J Thiyyakkandy, AK Yadav, V Vinturaj, V Garg, S Prabhu, ... Physica status solidi (b), 2400247 , 2024 2024 Citations: 6
Unveiling the Potential of Cs3Sb2ClxI9‐x‐Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation S Manjhi, G Siddharth, SK Pandey, BS Sengar, V Garg Advanced Theory and Simulations, 2400128 , 2024 2024 Citations: 7
Elucidating the Potential Strategies for Performance Improvement of CBTSSe‐Based Solar Cells: A Pathway Toward 20% Efficiency HN Patel, RK Sharma, D Joshi, V Garg Energy Technology, 2301198 , 2024 2024 Citations: 8
Unraveling the Potential Pathways for Improved Performance of EDA0. 01 (GA0. 06 (FA0. 8Cs0. 2) 0.94) 0.98 SnI2Br‐Based Solar Cells RK Sharma, HN Patel, V Garg, S Yadav Energy Technology, 2300876 , 2024 2024 Citations: 6
Performance assessment of pocket tunnel FET and accumulation mode FET for detection of streptavidin protein A Jadhav, S Yadav, SK Pandey, V Garg, P Dwivedi Physica Scripta 98 (11), 115002 , 2023 2023 Citations: 8
Unveiling the potential of bismuth oxy-iodide (BiOI)-based photovoltaic device for indoor light harvesting S Manjhi, G Siddharth, SK Pandey, BS Sengar, P Dwivedi, V Garg IEEE Transactions on Electron Devices 70 (11), 5690-5695 , 2023 2023 Citations: 7
Theoretical investigation of electronic and optical properties of doped and defective MoSe 2 monolayers VP Vinturaj, AK Yadav, TK Jasil, G Kiran, R Singh, AK Singh, V Garg, ... Bulletin of Materials Science 46 (3), 121 , 2023 2023 Citations: 21
MOST CITED SCHOLAR PUBLICATIONS
Forming-free high-endurance Al/ZnO/Al memristor fabricated by dual ion beam sputtering A Kumar, M Das, V Garg, BS Sengar, MT Htay, S Kumar, A Kranti, ... Applied Physics Letters 110 (25) , 2017 2017 Citations: 110
Band alignment of Cd-free (Zn, Mg) O layer with Cu2ZnSn (S, Se) 4 and its effect on the photovoltaic properties BS Sengar, V Garg, A Kumar, V Awasthi, S Kumar, VV Atuchin, ... Optical Materials 84, 748-756 , 2018 2018 Citations: 81
A new simulation approach of transient response to enhance the selectivity and sensitivity in tunneling field effect transistor-based biosensor P Dwivedi, R Singh, BS Sengar, A Kumar, V Garg IEEE Sensors Journal 21 (3), 3201-3209 , 2020 2020 Citations: 80
Investigation of dual-ion beam sputter-instigated plasmon generation in TCOs: A case study of GZO. V Garg, BS Sengar, V Awasthi, A kumar, R Singh, S Kumar, C Mukherjee, ... ACS Applied Materials & Interfaces , 2018 2018 Citations: 66
Numerical simulation: design of high-efficiency planar pn homojunction perovskite solar cells BS Sengar, V Garg, A Kumar, P Dwivedi IEEE Transactions on Electron Devices 68 (5), 2360-2364 , 2021 2021 Citations: 60
Localized surface plasmon resonance on Au nanoparticles: tuning and exploitation for performance enhancement in ultrathin photovoltaics V Garg, BS Sengar, V Awasthi, P Sharma, C Mukherjee, S Kumar, ... RSC advances 6 (31), 26216-26226 , 2016 2016 Citations: 53
Numerical simulation of novel lead-free Cs3Sb2Br9 absorber-based highly efficient perovskite solar cell V Garg, A Kumar, P Sharma Optical Materials 122, 111715 , 2021 2021 Citations: 46
Investigation of barrier inhomogeneities and interface state density in Au/MgZnO: Ga Schottky contact R Singh, P Sharma, MA Khan, V Garg, V Awasthi, A Kranti, S Mukherjee Journal of Physics D: Applied Physics 49 (44), 445303 , 2016 2016 Citations: 46
Growth and characterization of dual ion beam sputtered Cu2ZnSn (S, Se) 4 thin films for cost-effective photovoltaic application BS Sengar, V Garg, V Awasthi, S Kumar, C Mukherjee, M Gupta, ... Solar Energy 139, 1-12 , 2016 2016 Citations: 33
Improving the Cu 2 ZnSn(S,Se) 4 -Based Photovoltaic Conversion Efficiency by Back-Contact Modification BS Sengar, V Garg, G Siddharth, A Kumar, SK Pandey, M Dubey, ... IEEE Transactions on Electron Devices 68 (6), 2748-2752 , 2021 2021 Citations: 29
Plasmon generation in sputtered Ga-doped MgZnO thin films for solar cell applications V Awasthi, SK Pandey, V Garg, BS Sengar, P Sharma, S Kumar, ... Journal of applied physics 119 (23) , 2016 2016 Citations: 29
Detection of a high photoresponse at zero bias from a highly conducting ZnO: Ga based UV photodetector P Sharma, R Singh, V Awasthi, SK Pandey, V Garg, S Mukherjee RSC advances 5 (104), 85523-85529 , 2015 2015 Citations: 28
Analytical study of performance parameters of InGaN/GaN multiple quantum well solar cell G Siddharth, V Garg, BS Sengar, R Bhardwaj, P Kumar, S Mukherjee IEEE Transactions on Electron Devices 66 (8), 3399-3404 , 2019 2019 Citations: 24
Theoretical investigation of electronic and optical properties of doped and defective MoSe 2 monolayers VP Vinturaj, AK Yadav, TK Jasil, G Kiran, R Singh, AK Singh, V Garg, ... Bulletin of Materials Science 46 (3), 121 , 2023 2023 Citations: 21
Investigation of DIBS-deposited CdZnO/ZnO-based multiple quantum well for large-area photovoltaic application G Siddharth, R Singh, V Garg, BS Sengar, M Das, B Mandal, MT Htay, ... IEEE Transactions on Electron Devices 67 (12), 5587-5592 , 2020 2020 Citations: 21
Optoelectronic properties of phosphorus doped p-type ZnO films grown by dual ion beam sputtering P Sharma, V Garg, S Mukherjee Journal of Applied Physics 121 (22) , 2017 2017 Citations: 20
Impact of sputter-instigated plasmonic features in TCO films: for ultrathin photovoltaic applications V Awasthi, V Garg, BS Sengar, SK Pandey, S Kumar, C Mukherjee, ... Applied Physics Letters 110 (10) , 2017 2017 Citations: 17
Band alignment and photon extraction studies of Na-doped MgZnO/Ga-doped ZnO heterojunction for light-emitter applications SK Pandey, V Awasthi, BS Sengar, V Garg, P Sharma, S Kumar, ... Journal of applied physics 118 (16) , 2015 2015 Citations: 17
Investigation of valence plasmon excitations in GMZO thin film and their suitability for plasmon-enhanced buffer-less solar cells V Garg, BS Sengar, A Kumar, G Siddharth, S Kumar, S Mukherjee Solar Energy 178, 114-124 , 2019 2019 Citations: 16
Sputter-instigated plasmon-enhanced optical backscattering layer in ultrathin solar cells: Application of GZO in CIGSe material system V Garg, BS Sengar, P Sharma, A Kumar, S Kumar, S Mukherjee Solar Energy 174, 35-44 , 2018 2018 Citations: 14