Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI3-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Special points for Brillouin-zone integrations

Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

Kojima, A., Teshima, K., Shirai, Y., & Miyasaka, T. (2009) · Journal of the American Chemical Society · doi:10.1021/ja809598r · Cited by 23,090

First principles methods using CASTEP

Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. I. J., Refson, K., & Payne, M. C. (2005) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1524/zkri.220.5.567.65075 · Cited by 14,633

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., Zhou, X., & Burke, K. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.136406 · Cited by 11,970

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites

Lee, M. M., Teuscher, J., Miyasaka, T., Murakami, T. N., & Snaith, H. J. (2012) · Science · doi:10.1126/science.1228604 · Cited by 10,687

Sequential deposition as a route to high-performance perovskite-sensitized solar cells

Burschka, J., Pellet, N., Moon, S.-J., Humphry-Baker, R., Gao, P., Nazeeruddin, M. K., & Grätzel, M. (2013) · Nature · doi:10.1038/nature12340 · Cited by 9,547

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

Stoumpos, C. C., Malliakas, C. D., & Kanatzidis, M. G. (2013) · Inorganic Chemistry · doi:10.1021/ic401215x · Cited by 5,416

Modelling polycrystalline semiconductor solar cells

Burgelman, M., Nollet, P., & Degrave, S. (2000) · Thin Solid Films · doi:10.1016/s0040-6090(99)00825-1 · Cited by 3,172

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

Jeong, J., Kim, M., Seo, J., Lu, H., Ahlawat, P., Mishra, A., Yang, Y., Hope, M. A., Eickemeyer, F. T., Kim, M., et al. (2021) · Nature · doi:10.1038/s41586-021-03406-5 · Cited by 3,072

Quantum dot–induced phase stabilization of α-CsPbI 3 perovskite for high-efficiency photovoltaics

Swarnkar, A., Marshall, A. R., Sanehira, E. M., Chernomordik, B. D., Moore, D. T., Christians, J. A., Chakrabarti, T., & Luther, J. M. (2016) · Science · doi:10.1126/science.aag2700 · Cited by 2,794

Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite

Conings, B., Drijkoningen, J., Gauquelin, N., Babayigit, A., D'Haen, J., D'Olieslaeger, L., Ethirajan, A., Verbeeck, J., Manca, J., Mosconi, E., et al. (2015) · Advanced Energy Materials · doi:10.1002/aenm.201500477 · Cited by 2,234

Inorganic caesium lead iodide perovskite solar cells

Eperon, G. E., Paternò, G. M., Sutton, R. J., Zampetti, A., Haghighirad, A. A., Cacialli, F., & Snaith, H. J. (2015) · Journal of Materials Chemistry A · doi:10.1039/c5ta06398a · Cited by 1,852

Organohalide lead perovskites for photovoltaic applications

Gao, P., Grätzel, M., & Nazeeruddin, M. K. (2014) · Energy Environ. Sci. · doi:10.1039/c4ee00942h · Cited by 1,410

Hysteresis-less inverted CH3NH3PbI3 planar perovskite hybrid solar cells with 18.1% power conversion efficiency

Heo, J. H., Han, H. J., Kim, D., Ahn, T. K., & Im, S. H. (2015) · Energy & Environmental Science · doi:10.1039/c5ee00120j · Cited by 1,187

How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr3 Cells

Kulbak, M., Cahen, D., & Hodes, G. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00968 · Cited by 1,103

A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

Head, J. D., & Zerner, M. C. (1985) · Chemical Physics Letters · doi:10.1016/0009-2614(85)80574-1 · Cited by 1,070

Surface passivation engineering strategy to fully-inorganic cubic CsPbI3 perovskites for high-performance solar cells

Li, B., Zhang, Y., Fu, L., Yu, T., Zhou, S., Zhang, L., & Yin, L. (2018) · Nature Communications · doi:10.1038/s41467-018-03169-0 · Cited by 675

Bication lead iodide 2D perovskite component to stabilize inorganic α-CsPbI 3 perovskite phase for high-efficiency solar cells

Zhang, T., Dar, M. I., Li, G., Xu, F., Guo, N., Grätzel, M., & Zhao, Y. (2017) · Science Advances · doi:10.1126/sciadv.1700841 · Cited by 647

Bismuth Incorporation Stabilized α-CsPbI3 for Fully Inorganic Perovskite Solar Cells

Hu, Y., Bai, F., Liu, X., Ji, Q., Miao, X., Qiu, T., & Zhang, S. (2017) · ACS Energy Letters · doi:10.1021/acsenergylett.7b00508 · Cited by 547

The Role of Dimethylammonium Iodide in CsPbI3 Perovskite Fabrication: Additive or Dopant?

Wang, Y., Liu, X., Zhang, T., Wang, X., Kan, M., Shi, J., & Zhao, Y. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201910800 · Cited by 546

Reduced-Dimensional α-CsPbX3 Perovskites for Efficient and Stable Photovoltaics

Jiang, Y., Yuan, J., Ni, Y., Yang, J., Wang, Y., Jiu, T., Yuan, M., & Chen, J. (2018) · Joule · doi:10.1016/j.joule.2018.05.004 · Cited by 429

Photovoltaics Reaching for the Shockley–Queisser Limit

Ehrler, B., Alarcón-Lladó, E., Tabernig, S. W., Veeken, T., Garnett, E. C., & Polman, A. (2020) · ACS Energy Letters · doi:10.1021/acsenergylett.0c01790 · Cited by 412

Solvent Engineering for Ambient-Air-Processed, Phase-Stable CsPbI3 in Perovskite Solar Cells

Luo, P., Xia, W., Zhou, S., Sun, L., Cheng, J., Xu, C., & Lu, Y. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b01576 · Cited by 384

First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)

Murtaza, G., & Ahmad, I. (2011) · Physica B: Condensed Matter · doi:10.1016/j.physb.2011.05.028 · Cited by 381

Thermodynamically Stable Orthorhombic γ-CsPbI3 Thin Films for High-Performance Photovoltaics

Zhao, B., Jin, S.-F., Huang, S., Liu, N., Ma, J.-Y., Xue, D.-J., Han, Q., Ding, J., Ge, Q.-Q., Feng, Y., et al. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b06050 · Cited by 380

Graded Bandgap CsPbI2+Br1− Perovskite Solar Cells with a Stabilized Efficiency of 14.4%

Bian, H., Bai, D., Jin, Z., Wang, K., Liang, L., Wang, H., Zhang, J., Wang, Q., & Liu, S. (. (2018) · Joule · doi:10.1016/j.joule.2018.04.012 · Cited by 366

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

Lang, L., Yang, J.-H., Liu, H.-R., Xiang, H. J., & Gong, X. G. (2014) · Physics Letters A · doi:10.1016/j.physleta.2013.11.018 · Cited by 310

Highly Efficient All-Inorganic Planar Heterojunction Perovskite Solar Cells Produced by Thermal Coevaporation of CsI and PbI2

Frolova, L. A., Anokhin, D. V., Piryazev, A. A., Luchkin, S. Y., Dremova, N. N., Stevenson, K. J., & Troshin, P. A. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02594 · Cited by 307

Myths and reality of HPbI3 in halide perovskite solar cells

Ke, W., Spanopoulos, I., Stoumpos, C. C., & Kanatzidis, M. G. (2018) · Nature Communications · doi:10.1038/s41467-018-07204-y · Cited by 304

Defect Study and Modelling of SnX3-Based Perovskite Solar Cells with SCAPS-1D

Samiul Islam, M., Sobayel, K., Al-Kahtani, A., Islam, M. A., Muhammad, G., Amin, N., Shahiduzzaman, M., & Akhtaruzzaman, M. (2021) · Nanomaterials · doi:10.3390/nano11051218 · Cited by 289

Highly Air-Stable Carbon-Based α-CsPbI3 Perovskite Solar Cells with a Broadened Optical Spectrum

Xiang, S., Fu, Z., Li, W., Wei, Y., Liu, J., Liu, H., Zhu, L., Zhang, R., & Chen, H. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.8b00820 · Cited by 280

Electron transport layer-free planar perovskite solar cells: Further performance enhancement perspective from device simulation

Huang, L., Sun, X., Li, C., Xu, R., Xu, J., Du, Y., Wu, Y., Ni, J., Cai, H., Li, J., et al. (2016) · Solar Energy Materials and Solar Cells · doi:10.1016/j.solmat.2016.08.025 · Cited by 267

Inorganic Hole Transporting Materials for Stable and High Efficiency Perovskite Solar Cells

Chen, J., & Park, N.-G. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b01177 · Cited by 255

A comprehensive defect study of tungsten disulfide (WS2) as electron transport layer in perovskite solar cells by numerical simulation

Sobayel, K., Akhtaruzzaman, M., Rahman, K. S., Ferdaous, M. T., Al-Mutairi, Z. A., Alharbi, H. F., Alharthi, N. H., Karim, M. R., Hasmady, S., & Amin, N. (2019) · Results in Physics · doi:10.1016/j.rinp.2018.12.049 · Cited by 231

Chlorine doping for black γ-CsPbI3 solar cells with stabilized efficiency beyond 16%

Wang, K., Jin, Z., Liang, L., Bian, H., Wang, H., Feng, J., Wang, Q., & Liu, S. (. (2019) · Nano Energy · doi:10.1016/j.nanoen.2019.01.034 · Cited by 209

Current Applications and Future Potential of Rare Earth Oxides in Sustainable Nuclear, Radiation, and Energy Devices: A Review

Hossain, M. K., Raihan, G. A., Akbar, M. A., Kabir Rubel, M. H., Ahmed, M. H., Khan, M. I., Hossain, S., Sen, S. K., Jalal, M. I. E., & El-Denglawey, A. (2022) · ACS Applied Electronic Materials · doi:10.1021/acsaelm.2c00069 · Cited by 200

A Rutile TiO2 Electron Transport Layer for the Enhancement of Charge Collection for Efficient Perovskite Solar Cells

Wang, Y., Wan, J., Ding, J., Hu, J., & Wang, D. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201902984 · Cited by 188

BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics

Shin, D., Saparov, B., Zhu, T., Huhn, W. P., Blum, V., & Mitzi, D. B. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b01832 · Cited by 180

Low Temperature Synthesis of Stable γ‐CsPbI3 Perovskite Layers for Solar Cells Obtained by High Throughput Experimentation

Becker, P., Marquez, J. A., Just, J., Al‐Ashouri, A., Hages, C. J., Hempel, H., Jošt, M., Albrecht, S., Frahm, R., & Unold, T. (2019) · Advanced Energy Materials · doi:10.1002/aenm.201900555 · Cited by 155

Numerical investigation on performance improvement of WS2 thin-film solar cell with copper iodide as hole transport layer

Khatun, M. M., Sunny, A., & Ahmed, S. R. A. (2021) · Solar Energy · doi:10.1016/j.solener.2021.06.062 · Cited by 150

Numerical simulation studies of a fully inorganic Cs2AgBiBr6 perovskite solar device

Islam, M. T., Jani, M. R., Amin, S. M. A., Sami, M. S. U., Shorowordi, K. M., Hossain, M. I., Devgun, M., Chowdhury, S., Banerje, S., & Ahmed, S. (2020) · Optical Materials · doi:10.1016/j.optmat.2020.109957 · Cited by 149

Numerical simulation of Cs2AgBiBr6-based perovskite solar cell with ZnO nanorod and P3HT as the charge transport layers

Alam, I., Mollick, R., & Ashraf, M. A. (2021) · Physica B Condensed Matter · doi:10.1016/j.physb.2021.413187 · Cited by 145

GeI2 Additive for High Optoelectronic Quality CsPbI3 Quantum Dots and Their Application in Photovoltaic Devices

Liu, F., Ding, C., Zhang, Y., Kamisaka, T., Zhao, Q., Luther, J. M., Toyoda, T., Hayase, S., Minemoto, T., Yoshino, K., et al. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.8b03871 · Cited by 131

Highly Stable and Efficient Perovskite Solar Cells with 22.0% Efficiency Based on Inorganic–Organic Dopant‐Free Double Hole Transporting Layers

Liu, C., Zhang, L., Li, Y., Zhou, X., She, S., Wang, X., Tian, Y., Jen, A. K. ‐., & Xu, B. (2020) · Advanced Functional Materials · doi:10.1002/adfm.201908462 · Cited by 98

Numerical simulation studies of Cs3Bi2I9 perovskite solar device with optimal selection of electron and hole transport layers

Islam, M. T., Jani, M. R., Shorowordi, K. M., Hoque, Z., Gokcek, A. M., Vattipally, V., Nishat, S. S., & Ahmed, S. (2021) · Optik · doi:10.1016/j.ijleo.2021.166417 · Cited by 75

Colloidal Synthesis, Optical Properties, and Hole Transport Layer Applications of Cu 2 BaSnS 4 (CBTS) Nanocrystals

Chakraborty, R., Sim, K. M., Shrivastava, M., Adarsh, K. V., Chung, D. S., & Nag, A. (2019) · ACS Applied Energy Materials · doi:10.1021/acsaem.9b00473 · Cited by 74

Efficiency enhancement of natural dye sensitized solar cell by optimizing electrode fabrication parameters

Hossain, M. K., Pervez, M. F., Tayyaba, S., Uddin, M. J., Mortuza, A. A., Mia, M. N. H., Manir, M. S., Karim, M. R., & Khan, M. A. (2017) · Materials Science-Poland · doi:10.1515/msp-2017-0086 · Cited by 64

Rational Core–Shell Design of Open Air Low Temperature In Situ Processable CsPbI3 Quasi‐Nanocrystals for Stabilized p‐i‐n Solar Cells

Xi, J., Piao, C., Byeon, J., Yoon, J., Wu, Z., & Choi, M. (2019) · Advanced Energy Materials · doi:10.1002/aenm.201901787 · Cited by 61

Doping in Semiconductor Oxides‐Based Electron Transport Materials for Perovskite Solar Cells Application

Zhu, L., Shang, X., Lei, K., Wu, C., Zheng, S., Chen, C., & Song, H. (2020) · Solar RRL · doi:10.1002/solr.202000605 · Cited by 36

Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme

Irfan, M., Azam, S., Hussain, S., Khan, S. A., Sohail, M., Ahmad, M., & Goumri‐Said, S. (2018) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2018.03.010 · Cited by 33

Optical properties of the antiperovskite superconductor MgCNi3

Okoye, C. M. I. (2003) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/15/6/310 · Cited by 30

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells

Hossain, M. K., Toki, G. F. I., Kuddus, A., Rubel, M. H. K., Hossain, M. M., Bencherif, H., Rahman, M. F., Islam, M. R., & Mushtaq, M. (2023) · Scientific Reports · doi:10.1038/s41598-023-28506-2 · Cited by 629