An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation
Pyrite <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inlin...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Symmetry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-8994/14/11/2252 |
| _version_ | 1797466422578774016 |
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| author | Muaffaq M. Nofal Refka Sai Ihab Shawish Muneerah A. Alaqeel |
| author_facet | Muaffaq M. Nofal Refka Sai Ihab Shawish Muneerah A. Alaqeel |
| author_sort | Muaffaq M. Nofal |
| collection | DOAJ |
| description | Pyrite <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> has become the focus of many researchers in thin-film photovoltaics because it has some possibilities in photovoltaics. In this manuscript, we present an experimental and a theoretical study of the electronic structure of pyrite <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> alloyed with a small concentration of 1.19% of ruthenium (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>Fe</mi></mrow><mrow><mn>0.9881</mn></mrow></msub><msub><mrow><mi>Ru</mi></mrow><mrow><mn>0.0119</mn></mrow></msub><msub><mi mathvariant="normal">S</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>) by using the Linear Muffin-Tin Orbital Method in the Atomic-Sphere approximation (LMTO-ASA) calculations and the density of states. We observed that the bandgap of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> increases from <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.90508</mn></mrow></semantics></math></inline-formula> to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.21586</mn><mrow><mo> </mo><mi>eV</mi></mrow></mrow></semantics></math></inline-formula> when we replace <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>~</mo><mn>1.19</mn><mo>%</mo></mrow></semantics></math></inline-formula> of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>Fe</mi></mrow></semantics></math></inline-formula> atoms with ruthenium atoms <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mfenced><mrow><mi mathvariant="normal">x</mi><mo>=</mo><mn>0.0119</mn><mrow><mo> </mo><mi>concentration</mi><mo> </mo><mi>of</mi><mo> </mo><mi>Ru</mi></mrow></mrow></mfenced></mrow></semantics></math></inline-formula>. We prove that this low concentration of Ru saved the gap states and the electronic and optical properties of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> pyrite. Our calculated electronic bandgap is <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.21586</mn><mrow><mo> </mo><mi>eV</mi></mrow></mrow></semantics></math></inline-formula> and direct. Our results confirm that the symmetric operation of the space <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mi mathvariant="normal">T</mi><mi mathvariant="normal">h</mi><mn>6</mn></msubsup><mo> </mo><mfenced><mrow><mi>Pa</mi><mn>3</mn></mrow></mfenced></mrow></semantics></math></inline-formula> saves electronic structure of iron pyrite when alloyed with ruthenium. |
| first_indexed | 2024-03-09T18:36:42Z |
| format | Article |
| id | doaj.art-f16b51d688464509b994feb516e11914 |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-09T18:36:42Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-f16b51d688464509b994feb516e119142023-11-24T07:07:19ZengMDPI AGSymmetry2073-89942022-10-011411225210.3390/sym14112252An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy GenerationMuaffaq M. Nofal0Refka Sai1Ihab Shawish2Muneerah A. Alaqeel3Department of Mathematics and Sciences, Prince Sultan University, Riyadh 11586, Saudi ArabiaLaboratory of Semiconductors, Nanostructures and Advanced Technologies, Borj Cédrie Science and Technologie Park, Hammam-Lif 2050, TunisiaDepartment of Mathematics and Sciences, Prince Sultan University, Riyadh 11586, Saudi ArabiaDepartment of Physics, College of Sciences, Imam Mohammed Ibn Saud Islamic University, Riyadh 11432, Saudi ArabiaPyrite <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> has become the focus of many researchers in thin-film photovoltaics because it has some possibilities in photovoltaics. In this manuscript, we present an experimental and a theoretical study of the electronic structure of pyrite <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> alloyed with a small concentration of 1.19% of ruthenium (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>Fe</mi></mrow><mrow><mn>0.9881</mn></mrow></msub><msub><mrow><mi>Ru</mi></mrow><mrow><mn>0.0119</mn></mrow></msub><msub><mi mathvariant="normal">S</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>) by using the Linear Muffin-Tin Orbital Method in the Atomic-Sphere approximation (LMTO-ASA) calculations and the density of states. We observed that the bandgap of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> increases from <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.90508</mn></mrow></semantics></math></inline-formula> to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.21586</mn><mrow><mo> </mo><mi>eV</mi></mrow></mrow></semantics></math></inline-formula> when we replace <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>~</mo><mn>1.19</mn><mo>%</mo></mrow></semantics></math></inline-formula> of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>Fe</mi></mrow></semantics></math></inline-formula> atoms with ruthenium atoms <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mfenced><mrow><mi mathvariant="normal">x</mi><mo>=</mo><mn>0.0119</mn><mrow><mo> </mo><mi>concentration</mi><mo> </mo><mi>of</mi><mo> </mo><mi>Ru</mi></mrow></mrow></mfenced></mrow></semantics></math></inline-formula>. We prove that this low concentration of Ru saved the gap states and the electronic and optical properties of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi>FeS</mi></mrow><mn>2</mn></msub></mrow></semantics></math></inline-formula> pyrite. Our calculated electronic bandgap is <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1.21586</mn><mrow><mo> </mo><mi>eV</mi></mrow></mrow></semantics></math></inline-formula> and direct. Our results confirm that the symmetric operation of the space <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msubsup><mi mathvariant="normal">T</mi><mi mathvariant="normal">h</mi><mn>6</mn></msubsup><mo> </mo><mfenced><mrow><mi>Pa</mi><mn>3</mn></mrow></mfenced></mrow></semantics></math></inline-formula> saves electronic structure of iron pyrite when alloyed with ruthenium.https://www.mdpi.com/2073-8994/14/11/2252bandgapiron pyritespray pyrolysisphotovoltaic cell |
| spellingShingle | Muaffaq M. Nofal Refka Sai Ihab Shawish Muneerah A. Alaqeel An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation Symmetry bandgap iron pyrite spray pyrolysis photovoltaic cell |
| title | An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation |
| title_full | An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation |
| title_fullStr | An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation |
| title_full_unstemmed | An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation |
| title_short | An Insight of the Theoretical Physics of Ru-Alloyed Iron Pyrite Studied for Energy Generation |
| title_sort | insight of the theoretical physics of ru alloyed iron pyrite studied for energy generation |
| topic | bandgap iron pyrite spray pyrolysis photovoltaic cell |
| url | https://www.mdpi.com/2073-8994/14/11/2252 |
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