Detailed-Balance Efficiency Limit of Intermediate-Band Solar Cells Using Crystalline Chalcogenides from the Materials Project

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Original abstract

README The dataset “Detailed-Balance Efficiency Limit of Intermediate-Band Solar Cells Using Crystalline Chalcogenides from the Materials Project” quantifies the potential of crystalline chalcogenide materials from the Materials Project database ( Jain et al. (2013), “Commentary: The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation,” APL Materials, 1(1), 011002, https://doi.org/10.1063/1.4812323 ) as sunlight absorbers in intermediate band solar cells. It is published on Zenodo with DOI 10.5281/zenodo.14503029. For each material (table row/record), the following properties (table columns/fields) are reported: Property Description MPID Materials Project material ID. Formula Unit cell chemical formula. Lattice Bravais lattice type. Spacegroup # Spacegroup number. Spacegroup Spacegroup symbol (Hermann-Mauguin notation). Experiment True if the material is reported as experimentally realized in the Materials Project, False otherwise. Stable True if the material is reported as thermodynamically stable in the Materials Project, False otherwise. Temperature[K] Intermediate band solar cell operating temperature. Concentration Intermediate band solar cell sunlight concentration factor. IB type Intermediate band type (empty, filled, or metallic) for the material in its intrinsic (undoped) state. Voc[V] Intermediate band solar cell open-circuit voltage at optimal Fermi level. Jsc[mA/cm2] Intermediate band solar cell short-circuit current density at optimal Fermi level. FF Intermediate band solar cell fill factor at optimal Fermi level. Efficiency[%] Intermediate band solar cell power conversion efficiency at maximum-power-point and optimal Fermi level. Eg_vi[eV] Electronic band gap between valence and intermediate band. Eg_ic[eV] Electronic band gap between intermediate and conduction band. Eg_vc[eV] Electronic band gap between valence and conduction band. ΔE_i[eV] Intermediate band width. Δn[1/cm3] Optimal electron density variation w.r.t. intrinsic electron density. hf_vi[eV] Photon absorption onset for electronic transitions between valence and intermediate band at optimal Fermi level. hf_ic[eV] Photon absorption onset for electronic transitions between intermediate and conduction band at optimal Fermi level. hf_vc[eV] Photon absorption onset for electronic transitions between valence and conduction band at optimal Fermi level. W_vi Spectral weight of electronic transitions between valence and intermediate band at optimal Fermi level. W_ic Spectral weight of electronic transitions between intermediate and conduction band at optimal Fermi level. W_vc Spectral weight of electronic transitions between valence and conduction band at optimal Fermi level. S_vi Spectral selectivity of electronic transitions between valence and intermediate band at optimal Fermi level. S_ic Spectral selectivity of electronic transitions between intermediate and conduction band at optimal Fermi level. S_vc Spectral selectivity of electronic transitions between valence and conduction band at optimal Fermi level. Jib[mA/cm2] Intermediate-band current density. Joc[mA/cm2] Open-circuit current density. The methodology by which the quantities above were calculated is described in: Cagnoni (2025), “Computational Screening of Chalcogenides for Intermediate-Band Solar Cells Surpassing the Shockley-Queisser Limit,” J. Phys.: Energy 7(4), 045010, https://doi.org/10.1088/2515-7655/adf095 Compared to the original article, the dataset was significantly extended. An absorbance threshold of $A_{\mathrm{th}} = 0.001$ was introduced, below which absorbance values were set to zero, to improve the determination of radiation chemical potentials. Furthermore, spectral weight and selectivity were recalculated by considering only the portion of the electromagnetic spectrum where sunlight is non-negligible, that is, between $0$ and $6 \, \mathrm{eV}$. While these methodological refinements lead to minor numerical variations in the final results, they do not alter the conclusions of the original article. The dataset accuracy depends on the quality of the Materials Project data. For example, the electron energy spacing and the exchange-correlation functional used to compute the electron density of states data are quite important. Therefore, the dataset is intended as dynamic, in the sense that: it might be updated in the future if the accuracy of the data for a given material is improved; new materials may be added in the future. The dataset is expected to provide useful guidelines to identify promising intermediate band materials for solar cells. Acknowledgement The dataset has been generated in the context of the research project PhANTOM (Empowering Photovoltaics with Intermediate Band Chalcogenides: From Atoms to New Tailored Optoelectronic Materials), funded by the Italian Ministry of University and Research (MUR) through the National Recovery and Resilience Plan (PNRR) with the call Young Researchers - Seal of Excellence (CUP number: E13C22002920006). CHANGES 1.0.0-beta - 09 Jun 2026 Added: Initial release. Known issues: Please report any issues (matteo.cagnoni@polito.it). LICENSE Creative Commons Attribution 4.0 International License Copyright © 2026 Matteo Cagnoni (matteo.cagnoni@polito.it) Conditions You are free to copy and redistribute the material in any medium or format under the following terms: Attribution: You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. For the full text of the license, visit the official Creative Commons website. Disclaimer The dataset is provided "as is", without warranty of any kind, expressed or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose and noninfringement. In no event shall the authors or copyright holders be liable for any claim, damages or other liability, whether in an action of contract, tort or otherwise, arising from, out of or in connection with the dataset or the use or other dealings in the dataset.

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