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Tan, X., Guo, X., Xue, Y., Lin, C., Persson, C. & Huang, D. (2023). Band gap tailoring in a low toxicity and low-cost solar cell absorber Cu3SbS4 through Na alloying: A first-principles study. Journal of Crystal Growth, 607, Article ID 127132.
Open this publication in new window or tab >>Band gap tailoring in a low toxicity and low-cost solar cell absorber Cu3SbS4 through Na alloying: A first-principles study
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2023 (English)In: Journal of Crystal Growth, ISSN 0022-0248, E-ISSN 1873-5002, Vol. 607, article id 127132Article in journal (Refereed) Published
Abstract [en]

High power conversion efficiency, high stability, low cost, and environmentally friendly manufacturing are the main requirements for a commercializable photovoltaic device. Cu3SbS4 is an eco-friendly and earth-abundant compound that is studied as a potential solar cell absorber. However, its band gap is smaller than the ideal value. In this work, the possibility to modulate and improve the band gap by sodium alloying has been investigated by means of the first-principles density functional theory with the HSE06 hybrid functional. Our results demonstrate that the Cu3-xNaxSbS4 alloy with a high alloying concentration should be possible to realize, and that the Na incorporation widens the gap. An alloy concentration of x approximate to 0.64 yields the desired gap for a solar light absorber, which can then lead to a more efficient solar cell.

Place, publisher, year, edition, pages
Elsevier BV, 2023
Keywords
A1, Adsorption, Impurities, Point defects, B1, Sulfides, B2, Semiconducting materials, B3, Solar cells
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-325050 (URN)10.1016/j.jcrysgro.2023.127132 (DOI)000944357300001 ()2-s2.0-85147855964 (Scopus ID)
Note

QC 20230403

Available from: 2023-04-03 Created: 2023-04-03 Last updated: 2023-04-03Bibliographically approved
Ju, Z., Lin, C., Xue, Y., Huang, D. & Persson, C. (2023). First-principles prediction on Ag3SbS4 as a photovoltaic absorber. Journal of Physics and Chemistry of Solids, 183, Article ID 111655.
Open this publication in new window or tab >>First-principles prediction on Ag3SbS4 as a photovoltaic absorber
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2023 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 183, article id 111655Article in journal (Refereed) Published
Abstract [en]

Generally, tetrahedrally coordinated Ag-based chalcogenides have wider band gaps than their Cu-based counterparts. Recent studies have suggested Cu3SbS4 as the absorber in low-cost and low-toxicity photovoltaic (PV), however its band gap is ∼0.5 eV smaller than the ideal value of ∼1.3 eV. In this work, we investigate Ag3SbS4 by first-principles means, since one can anticipate improved optical properties for this compound. The results indeed demonstrate that enargite Ag3SbS4 is a direct-gap semiconductor with a band gap of 1.38 eV, thus optimal for single-junction solar cells. Furthermore, its carrier effective masses, optical coefficients and spectroscopic limited maximum efficiency are comparable to well-established PV compounds. The compound exhibits also thermodynamical and dynamical stability. Hence, based on the present theoretical study we predict that Ag3SbS4 could be a candidate for absorber in high-efficient thin-film PVs.

Place, publisher, year, edition, pages
Elsevier BV, 2023
Keywords
Ag SbS 3 4, First-principles calculations, Optical property, PV absorber, Stability
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-337783 (URN)10.1016/j.jpcs.2023.111655 (DOI)2-s2.0-85170428285 (Scopus ID)
Note

QC 20231009

Available from: 2023-10-09 Created: 2023-10-09 Last updated: 2023-10-09Bibliographically approved
Fiedler, J., Berland, K., Borchert, J. W., Corkery, R., Eisfeld, A., Gelbwaser-Klimovsky, D., . . . Zalieckas, J. (2023). Perspectives on weak interactions in complex materials at different length scales. Physical Chemistry, Chemical Physics - PCCP, 25(4), 2671-2705
Open this publication in new window or tab >>Perspectives on weak interactions in complex materials at different length scales
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2023 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 25, no 4, p. 2671-2705Article, review/survey (Refereed) Published
Abstract [en]

Nanocomposite materials consist of nanometer-sized quantum objects such as atoms, molecules, voids or nanoparticles embedded in a host material. These quantum objects can be exploited as a super-structure, which can be designed to create material properties targeted for specific applications. For electromagnetism, such targeted properties include field enhancements around the bandgap of a semiconductor used for solar cells, directional decay in topological insulators, high kinetic inductance in superconducting circuits, and many more. Despite very different application areas, all of these properties are united by the common aim of exploiting collective interaction effects between quantum objects. The literature on the topic spreads over very many different disciplines and scientific communities. In this review, we present a cross-disciplinary overview of different approaches for the creation, analysis and theoretical description of nanocomposites with applications related to electromagnetic properties.

Place, publisher, year, edition, pages
Royal Society of Chemistry (RSC), 2023
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-323714 (URN)10.1039/d2cp03349f (DOI)000912750300001 ()36637007 (PubMedID)2-s2.0-85146262794 (Scopus ID)
Note

QC 20230213

Available from: 2023-02-13 Created: 2023-02-13 Last updated: 2023-02-13Bibliographically approved
Boström, M., Khan, M. R., Gopidi, H. R., Brevik, I., Li, Y., Persson, C. & Malyi, O. I. (2023). Tuning the Casimir-Lifshitz force with gapped metals. Physical Review B, 108(16), Article ID 165306.
Open this publication in new window or tab >>Tuning the Casimir-Lifshitz force with gapped metals
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2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 108, no 16, article id 165306Article in journal (Refereed) Published
Abstract [en]

The Casimir-Lifshitz interaction, a long-range force that arises between solids and molecules due to quantum fluctuations in electromagnetic fields, has been widely studied in solid-state physics. The degree of polarization in this interaction is influenced by the dielectric properties of the materials involved, which in turn are determined by factors such as band-to-band transitions, free carrier contributions, phonon contributions, and exciton contributions. Gapped metals, a new class of materials with unique electronic structures, offer the potential to manipulate dielectric properties and, consequently, the Casimir-Lifshitz interaction. In this study, we theoretically investigate the finite temperature Casimir-Lifshitz interaction in La3Te4-based gapped metal systems with varying off-stoichiometry levels. We demonstrate that off-stoichiometric effects in gapped metals can be used to control the magnitude and, in some cases, even the sign of Casimir-Lifshitz interactions. We predict measurable corrections due to stoichiometry on the predicted Casimir force between a La3Te4 surface and a gold sphere, attached to an atomic force microscopy tip.

Place, publisher, year, edition, pages
American Physical Society (APS), 2023
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-340268 (URN)10.1103/PhysRevB.108.165306 (DOI)001095278000004 ()2-s2.0-85177615816 (Scopus ID)
Note

QC 20231201

Available from: 2023-12-01 Created: 2023-12-01 Last updated: 2024-02-29Bibliographically approved
Boström, M., Kuthe, S., Carretero-Palacios, S., Esteso, V., Li, Y., Brevik, I., . . . Persson, C. (2023). Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces. Physical Review B, 108(12), Article ID 125434.
Open this publication in new window or tab >>Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces
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2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 108, no 12, article id 125434Article in journal (Refereed) Published
Abstract [en]

Thin films of ice and water on soil particles play crucial roles in environmental and technological processes. Understanding the fundamental physical mechanisms underlying their formation is essential for advancing scientific knowledge and engineering practices. Herein, we focus on the role of the Casimir-Lifshitz force, also referred to as dispersion force, in the formation and behavior of thin films of ice and water on soil particles at 273.16 K, arising from quantum fluctuations of the electromagnetic field and depending on the dielectric properties of interacting materials. We employ the first-principles density functional theory (DFT) to compute the dielectric functions for two model materials, CaCO3 and Al2O3, essential constituents in various soils. These dielectric functions are used with the Kramers-Kronig relationship and different extrapolations to calculate the frequency-dependent quantities required for determining forces and free energies. Moreover, we assess the accuracy of the optical data based on the DFT to model dispersion forces effectively, such as those between soil particles. Our findings reveal that moisture can accumulate into almost micron-sized water layers on the surface of calcite (soil) particles, significantly impacting the average dielectric properties of soil particles. This research highlights the relevance of DFT-based data for understanding thin film formation in soil particles and offers valuable insights for environmental and engineering applications.

Place, publisher, year, edition, pages
American Physical Society (APS), 2023
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-339052 (URN)10.1103/PhysRevB.108.125434 (DOI)2-s2.0-85174537213 (Scopus ID)
Note

QC 20231128

Available from: 2023-11-28 Created: 2023-11-28 Last updated: 2024-02-29Bibliographically approved
Huang, D., Lin, C., Xue, Y., Chen, S., Zhao, Y.-J. -. & Persson, C. (2022). Electronic structure, defect properties, and optimization of the band gap of the earth-abundant and low-toxicity photovoltaic absorber Cu3SbS4. Physical Chemistry, Chemical Physics - PCCP, 24(41), 25258-25269
Open this publication in new window or tab >>Electronic structure, defect properties, and optimization of the band gap of the earth-abundant and low-toxicity photovoltaic absorber Cu3SbS4
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2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 41, p. 25258-25269Article in journal (Refereed) Published
Abstract [en]

Searching for an earth-abundant and environment-friendly absorber for thin-film solar cells that provides similar power conversion efficiency to CdTe and Cu(In,Ga)Se2 is of great importance for large-scale applications. Success would change the world's solar energy supply to an even more sustainable material resource. In this paper, we have studied by first-principles calculations the electronic structure and defect properties of the promising absorber Cu3SbS4. Its electronic properties, like direct band gap, high absorption coefficient, and light carrier effective masses, satisfy the requirements for an absorber except for its somewhat too small band gap energy. Sulfur and copper vacancies are easily formed defects in Cu3SbS4, where the S vacancy shrinks the band gap and degrades the material. This probably explains the experimental findings of a rather poor device performance. The suitable preparation conditions for Cu3SbS4 as an absorber are anticipated to be Cu-poor, Sb-moderate, and S-rich conditions. Herein, isovalent element alloying is demonstrated to be an effective way to increase the gap energy and thereby improve the material properties. 

Place, publisher, year, edition, pages
Royal Society of Chemistry (RSC), 2022
Keywords
Alloying elements, Cadmium telluride, Calculations, Copper compounds, Defects, Electronic structure, Energy gap, Gallium compounds, II-VI semiconductors, Solar energy, Sulfur compounds, Thin film solar cells, Defect property, Electronic.structure, Energy supplies, Environment friendly, Large-scale applications, Low toxicity, Optimisations, Photovoltaic absorbers, Power conversion efficiencies, Structure defects, Electronic properties
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-328822 (URN)10.1039/d2cp01941h (DOI)000866022600001 ()36222461 (PubMedID)2-s2.0-85140826808 (Scopus ID)
Note

QC 20230613

Available from: 2023-06-13 Created: 2023-06-13 Last updated: 2023-06-13Bibliographically approved
Larsen, J. K., Sopiha, K. V., Persson, C., Platzer-Björkman, C. & Edoff, M. (2022). Experimental and Theoretical Study of Stable and Metastable Phases in Sputtered CuInS2. Advanced Science, 9(23), Article ID 2200848.
Open this publication in new window or tab >>Experimental and Theoretical Study of Stable and Metastable Phases in Sputtered CuInS2
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2022 (English)In: Advanced Science, E-ISSN 2198-3844, Vol. 9, no 23, article id 2200848Article in journal (Refereed) Published
Abstract [en]

The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to the potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable and metastable phases forming in CuInS2 (CIS) thin films. Ab initio calculations are performed to obtain formation energies, X-ray diffraction (XRD) patterns, and Raman spectra of CIS polytypes and related compounds. Multiple CIS structures with zinc-blende and wurtzite-derived lattices are identified and their XRD/Raman patterns are shown to contain overlapping features, which could lead to misidentification. Thin films with compositions from Cu-rich to Cu-poor are synthesized via a two-step approach based on sputtering from binary targets followed by high-temperature sulfurization. It is discovered that several CIS polymorphs are formed when growing the material with this approach. In the Cu-poor material, wurtzite CIS is observed for the first time in sputtered thin films along with chalcopyrite CIS and CuAu-ordered CIS. Once the wurtzite CIS phase has formed, it is difficult to convert into the stable chalcopyrite polymorph. CuIn5S8 and NaInS2 accommodating In-excess are found alongside the CIS polymorphs. It is argued that the metastable polymorphs are stabilized by off-stoichiometry of the precursors, hence tight composition control is required.

Place, publisher, year, edition, pages
Wiley, 2022
Keywords
disorder, polymorphs, polytypes, Raman spectra, wurtzite, zinc-blende, Calculations, Copper compounds, Gold compounds, Indium compounds, Metastable phases, Sodium compounds, Thin films, X ray diffraction, Zinc, Zinc sulfide, Cu-poor, CuInS 2, Stable and metastable phasis, Tandem solar cells, Theoretical study, Thin-films, Zinc blende, Raman scattering
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-324938 (URN)10.1002/advs.202200848 (DOI)000813359900001 ()35726048 (PubMedID)2-s2.0-85132550529 (Scopus ID)
Note

QC 20230327

Available from: 2023-03-27 Created: 2023-03-27 Last updated: 2023-07-17Bibliographically approved
Li, Y., Milton, K. A., Brevik, I., Malyi, O. I., Thiyam, P., Persson, C., . . . Boström, M. (2022). Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials. Physical Review B, 105(1), Article ID 014203.
Open this publication in new window or tab >>Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials
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2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 105, no 1, article id 014203Article in journal (Refereed) Published
Abstract [en]

Recently, the premelting and formation of ice due to the Casimir-Lifshitz interaction, proposed in early 1990s by Elbaum and Schick [Phys. Rev. Lett. 66, 1713 (1991)], have been generalized to diverse practical scenarios, yielding novel physical intuitions and possibilities of application for those phenomena. The properties of materials, in particular, the electrical permittivity and permeability, exert significant influence on the Casimir-Lifshitz energies and forces and hence on the corresponding premelting and formation of ice. To address these influences in detail and explore the resulting physics, here we revisit and extend the analyses of previous work with both the dielectric data utilized there and the latest dielectric functions for ice and cold water. For the four-layer cases considered by some of us, the existence of stable configurations depending on the initial conditions has been confirmed, and different types of stability corresponding to minima of the Casimir-Lifshitz free energy are demonstrated. As the new dielectric functions for ice and cold water deviate considerably from those used by Elbaum and Schick, their vital impact on three- and four-layer configurations is therefore being reconsidered.

Place, publisher, year, edition, pages
American Physical Society (APS), 2022
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-308671 (URN)10.1103/PhysRevB.105.014203 (DOI)000743696200001 ()2-s2.0-85123385895 (Scopus ID)
Note

QC 20220215

Available from: 2022-02-15 Created: 2022-02-15 Last updated: 2022-06-25Bibliographically approved
Aboulfadl, H., Sopiha, K. V., Keller, J., Larsen, J. K., Scragg, J. J. S., Persson, C., . . . Edoff, M. (2021). Alkali Dispersion in (Ag,Cu)(In,Ga)Se-2 Thin Film Solar Cells-Insight from Theory and Experiment. ACS Applied Materials and Interfaces, 13(6), 7188-7199
Open this publication in new window or tab >>Alkali Dispersion in (Ag,Cu)(In,Ga)Se-2 Thin Film Solar Cells-Insight from Theory and Experiment
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2021 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 13, no 6, p. 7188-7199Article in journal (Refereed) Published
Abstract [en]

Silver alloying of Cu(In,Ga)Se-2 absorbers for thin film photovoltaics offers improvements in open-circuit voltage, especially when combined with optimal alkali-treatments and certain Ga concentrations. The relationship between alkali distribution in the absorber and Ag alloying is investigated here, combining experimental and theoretical studies. Atom probe tomography analysis is implemented to quantify the local composition in grain interiors and at grain boundaries. The Na concentration in the bulk increases up to similar to 60 ppm for [Ag]/([Ag] + [Cu]) = 0.2 compared to similar to 20 ppm for films without Ag and up to similar to 200 ppm for [Ag]/([Ag] + [Cu]) = 1.0. First-principles calculations were employed to evaluate the formation energies of alkali-on-group-I defects (where group-I refers to Ag and Cu) in (Ag,Cu)(In,Ga)Se-2 as a function of the Ag and Ga contents. The computational results demonstrate strong agreement with the nanoscale analysis results, revealing a clear trend of increased alkali bulk solubility with the Ag concentration. The present study, therefore, provides a more nuanced understanding of the role of Ag in the enhanced performance of the respective photovoltaic devices.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2021
Keywords
ACIGS, CIGS, solubility limit, atom probe, density functional theory, first-principles calculations
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-292454 (URN)10.1021/acsami.0c20539 (DOI)000621051200019 ()33534535 (PubMedID)2-s2.0-85100642664 (Scopus ID)
Note

QC 20210415

Available from: 2021-04-15 Created: 2021-04-15 Last updated: 2022-06-25Bibliographically approved
Sopiha, K. V., Malyi, O. I., Persson, C. & Wu, P. (2021). Chemistry of Oxygen Ionosorption on SnO2 Surfaces. ACS Applied Materials and Interfaces, 13(28), 33664-33676
Open this publication in new window or tab >>Chemistry of Oxygen Ionosorption on SnO2 Surfaces
2021 (English)In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 13, no 28, p. 33664-33676Article in journal (Refereed) Published
Abstract [en]

Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the conductivity of active materials through the formation/removal of surface O-related acceptors. Strikingly though, the exact type of species behind the sensing response remains obscure even for the most common material systems. The paradigm for ab initio modeling to date has been centered around charge-neutral surface species, ignoring the fact that molecular adsorbates are required to ionize to induce the sensing response. Herein, we resolve this inconsistency by carrying out a careful analysis of all charged O-related species on three naturally occurring surfaces of SnO2. We reveal that two types of surface acceptors can form spontaneously upon the adsorption of atmospheric oxygen: (i) superoxide O2- on the (110) and the (101) surfaces and (ii) doubly ionized O2- on the (100) facet, with the previous experimental evidence pointing to the latter as the source of sensing response. This species has a unique geometry involving a large displacement of surface Sn, forcing it to attain the coordination resembling that of Sn2+ in SnO, which seems necessary to stabilize O2- and activate metal-oxide surfaces for gas sensing.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2021
Keywords
ionosorption model, chemiresistive sensing, tin dioxide, charged oxygen species, surface chemistry
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-299682 (URN)10.1021/acsami.1c08236 (DOI)000677540900103 ()34251174 (PubMedID)2-s2.0-85111241367 (Scopus ID)
Note

QC 20210818

Available from: 2021-08-18 Created: 2021-08-18 Last updated: 2022-06-25Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-9050-5445

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