First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics
Abstract
:1. Introduction
2. Theory
3. Computational Details
3.1. Computation with Density Functional Theory
3.2. Computation with Solar Cell Capacitance Simulator
3.3. Finite Element Analysis
4. Results and Discussion
4.1. Band Structure
4.2. Density of States (DOS)
4.3. Current–Voltage (I–V) Characteristics
4.4. FEA Results
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Parameters | P3HT:PCBM | PEDOT:PSS | NiO | Cu:NiO | CH3NH3PbI3 |
---|---|---|---|---|---|
Thickness (nm) | 90 | 100 | 125 | 125 | 245 |
Band gap (eV) | 1.05 | 1.60 | 3.04 | 1.65/2.63 | 1.55 |
Electron affinity (eV) | 3.95 | 3.40 | 4.50 | 2.10 | 3.90 |
Dielectric permittivity | 3.5 | 3.0 | 9.4 | 11.7 | 6.5 |
CB density of states (cm−3) | 1.00 × 1019 | 2.20 × 1015 | 4.00 × 1019 | 3.78 × 1016 | 1.80 × 1018 |
VB density of states (cm−3) | 1.00 × 1019 | 1.80 × 1018 | 1.00 × 1018 | 3.78 × 1016 | 1.80 × 1019 |
Electron mobility (cm2V−1s−1) | 10−3 | 10 | 10.50 | 5.58 | 0.5 |
Hole mobility (cm2V−1s−1) | 10−3 | 10−3 | 25.0 | 30.0 | 0.5 |
Shallow donor density (cm−3) | 1018 | 3.17 × 1014 | 1.00 × 1021 | ||
Shallow acceptor density (cm−3) | 3 × 1018 | 1 × 1019 |
Band Gap of NiO (eV) | Band Gap of Cu:NiO (eV) | References |
---|---|---|
3.04 | 1.65–2.63 | Current Study |
3.98 | 3.89 | Ref. [72] |
3.34 | 2.01 | Ref. [73] |
3.45 | 3.13 | Ref. [74] |
Active Layer/Blend | PEDOT:PSS HTL Composite | Performance | |||
---|---|---|---|---|---|
JSC (mA.cm−2) | FF (%) | PCE (%) | |||
Fullerene * | PEDOT:PSS-only | 13.68 | 0.83 | 72.34 | 8.38 |
NiO | 12.26 | 0.99 | 77.34 | 9.54 | |
Cu:NiO (stable) | 12.53 | 1.02 | 77.21 | 9.75 | |
Cu:NiO (unstable) | 11.99 | 1.05 | 77.93 | 9.79 | |
Perovskite * | PEDOT:PSS-only | 11.69 | 1.23 | 87.99 | 12.66 |
NiO | 12.88 | 1.30 | 88.78 | 14.83 | |
Cu:NiO (stable) | 15.69 | 1.32 | 88.91 | 18.37 | |
Cu:NiO (unstable) | 17.45 | 1.43 | 90.27 | 22.53 | |
PEDOT:PSS-only | 17.66 | 0.83 | 66.40 | 9.44 | |
Perovskite ** | NiO | 23.80 | 1.09 | 78.0 | 20.30 |
Cu:NiO | 14.32 | 1.64 | 72.0 | 17.36 |
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Marley, F.A.; Asare, J.; Sekyi-Arthur, D.; Lukas, T.; Appiah, A.N.S.; Charway, D.; Agyei-Tuffour, B.; Boadi, R.; Janasik, P.; Yeboah, S.; et al. First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics. Energies 2024, 17, 4064. https://doi.org/10.3390/en17164064
Marley FA, Asare J, Sekyi-Arthur D, Lukas T, Appiah ANS, Charway D, Agyei-Tuffour B, Boadi R, Janasik P, Yeboah S, et al. First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics. Energies. 2024; 17(16):4064. https://doi.org/10.3390/en17164064
Chicago/Turabian StyleMarley, Francis Ako, Joseph Asare, Daniel Sekyi-Arthur, Tino Lukas, Augustine Nana Sekyi Appiah, Dennis Charway, Benjamin Agyei-Tuffour, Richard Boadi, Patryk Janasik, Samuel Yeboah, and et al. 2024. "First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics" Energies 17, no. 16: 4064. https://doi.org/10.3390/en17164064