Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D
The solar sector is shifting towards lead-free, inorganic cubic halide perovskites due to their superior structural, electronic, and optoelectronic properties. This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of X2SnBr6 (X = Cs, Rb, K, Na)...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2025-01, Vol.27 (2), p.1155-1170 |
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| creator | Md Ferdous Rahman Tanvir Al Galib Rahman, Md Azizur Rahman, Md Hafizur Harun-Or-Rashid, Md Md Al Ijajul Islam Md Monirul Islam Dhahri, N Ahmad, Irfan |
| description | The solar sector is shifting towards lead-free, inorganic cubic halide perovskites due to their superior structural, electronic, and optoelectronic properties. This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of X2SnBr6 (X = Cs, Rb, K, Na) and assesses their photovoltaic performance through the Solar Cell Capacitance Simulator – One Dimensional (SCAPS-1D). The results show each material has a direct band gap at the Γ-point, low optical losses, and high absorption, making them promising for solar and optoelectronic applications. For Cs2SnBr6, Rb2SnBr6, K2SnBr6, and Na2SnBr6 absorbers with TiO2 electron transport layer (ETL), power conversion efficiencies (PCE) of 29.22%, 27.25%, 30.62%, and 29.51% were achieved, with open-circuit voltages (VOC) of 1.02, 0.87, 0.83, and 0.77 V, short-circuit currents (JSC) of 32.27, 36.72, 42.69, and 45.48 mA cm−2, and fill factors (FF) of 88.38, 85.18, 85.96, and 81.85%, respectively. Variations in X-cation size notably influence bandgap energy, band structure, and optoelectronic properties, impacting solar cell efficiency. This study supports the development of lead-free hybrid solar cells and other optoelectronic devices. |
| doi_str_mv | 10.1039/d4cp01883d |
| format | Article |
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This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of X2SnBr6 (X = Cs, Rb, K, Na) and assesses their photovoltaic performance through the Solar Cell Capacitance Simulator – One Dimensional (SCAPS-1D). The results show each material has a direct band gap at the Γ-point, low optical losses, and high absorption, making them promising for solar and optoelectronic applications. For Cs2SnBr6, Rb2SnBr6, K2SnBr6, and Na2SnBr6 absorbers with TiO2 electron transport layer (ETL), power conversion efficiencies (PCE) of 29.22%, 27.25%, 30.62%, and 29.51% were achieved, with open-circuit voltages (VOC) of 1.02, 0.87, 0.83, and 0.77 V, short-circuit currents (JSC) of 32.27, 36.72, 42.69, and 45.48 mA cm−2, and fill factors (FF) of 88.38, 85.18, 85.96, and 81.85%, respectively. Variations in X-cation size notably influence bandgap energy, band structure, and optoelectronic properties, impacting solar cell efficiency. This study supports the development of lead-free hybrid solar cells and other optoelectronic devices.</description><identifier>ISSN: 1463-9076</identifier><identifier>ISSN: 1463-9084</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d4cp01883d</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Cesium ; Density functional theory ; Electron transport ; Energy conversion efficiency ; Energy gap ; Lead free ; Optical properties ; Optoelectronic devices ; Perovskites ; Photovoltaic cells ; Rubidium ; Short circuit currents ; Solar cells ; Titanium dioxide</subject><ispartof>Physical chemistry chemical physics : PCCP, 2025-01, Vol.27 (2), p.1155-1170</ispartof><rights>Copyright Royal Society of Chemistry 2025</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Md Ferdous Rahman</creatorcontrib><creatorcontrib>Tanvir Al Galib</creatorcontrib><creatorcontrib>Rahman, Md Azizur</creatorcontrib><creatorcontrib>Rahman, Md Hafizur</creatorcontrib><creatorcontrib>Harun-Or-Rashid, Md</creatorcontrib><creatorcontrib>Md Al Ijajul Islam</creatorcontrib><creatorcontrib>Md Monirul Islam</creatorcontrib><creatorcontrib>Dhahri, N</creatorcontrib><creatorcontrib>Ahmad, Irfan</creatorcontrib><title>Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D</title><title>Physical chemistry chemical physics : PCCP</title><description>The solar sector is shifting towards lead-free, inorganic cubic halide perovskites due to their superior structural, electronic, and optoelectronic properties. This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of X2SnBr6 (X = Cs, Rb, K, Na) and assesses their photovoltaic performance through the Solar Cell Capacitance Simulator – One Dimensional (SCAPS-1D). The results show each material has a direct band gap at the Γ-point, low optical losses, and high absorption, making them promising for solar and optoelectronic applications. For Cs2SnBr6, Rb2SnBr6, K2SnBr6, and Na2SnBr6 absorbers with TiO2 electron transport layer (ETL), power conversion efficiencies (PCE) of 29.22%, 27.25%, 30.62%, and 29.51% were achieved, with open-circuit voltages (VOC) of 1.02, 0.87, 0.83, and 0.77 V, short-circuit currents (JSC) of 32.27, 36.72, 42.69, and 45.48 mA cm−2, and fill factors (FF) of 88.38, 85.18, 85.96, and 81.85%, respectively. Variations in X-cation size notably influence bandgap energy, band structure, and optoelectronic properties, impacting solar cell efficiency. This study supports the development of lead-free hybrid solar cells and other optoelectronic devices.</description><subject>Cesium</subject><subject>Density functional theory</subject><subject>Electron transport</subject><subject>Energy conversion efficiency</subject><subject>Energy gap</subject><subject>Lead free</subject><subject>Optical properties</subject><subject>Optoelectronic devices</subject><subject>Perovskites</subject><subject>Photovoltaic cells</subject><subject>Rubidium</subject><subject>Short circuit currents</subject><subject>Solar cells</subject><subject>Titanium dioxide</subject><issn>1463-9076</issn><issn>1463-9084</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2025</creationdate><recordtype>article</recordtype><recordid>eNpdjkFLwzAcxYMoOKcXP8EfRJiwatI0aXrwMDun4lBxE3YbSZpumTOtTdvht7egePDy3jv8eO8hdErwJcE0ucoiXWIiBM32UI9EnAYJFtH-X475ITryfoMxJozQHqpHem1Na90KTJ5bbY3TXyBV0Rqg-Bx2tl6DMzuwrqhW0lkNulGdlqYqWv9ua-NhEc7cTcVhsIBrSP0QXtUQHofwJC-gtRLGkzlIl8EsHb3MAjI-Rge53Hpz8ut99Da5naf3wfT57iEdTYOyu1sHoYrCkCWUZpTHmMUZlkoRgfOcEcxlKBlTFOcUJ4KGeSaJ0IZkiVFRTBgTCe2jwU9vWRWfjfH18sN6bbZb6UzR-CXtZpKQc4Y79OwfuimaynXvOqqbIzHjnH4DK7NlQQ</recordid><startdate>20250102</startdate><enddate>20250102</enddate><creator>Md Ferdous Rahman</creator><creator>Tanvir Al Galib</creator><creator>Rahman, Md Azizur</creator><creator>Rahman, Md Hafizur</creator><creator>Harun-Or-Rashid, Md</creator><creator>Md Al Ijajul Islam</creator><creator>Md Monirul Islam</creator><creator>Dhahri, N</creator><creator>Ahmad, Irfan</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20250102</creationdate><title>Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D</title><author>Md Ferdous Rahman ; Tanvir Al Galib ; Rahman, Md Azizur ; Rahman, Md Hafizur ; Harun-Or-Rashid, Md ; Md Al Ijajul Islam ; Md Monirul Islam ; Dhahri, N ; Ahmad, Irfan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p146t-2b4225933d367057d0abb180ff5106a2a55b30f309832fda18ce1d9eb47155893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2025</creationdate><topic>Cesium</topic><topic>Density functional theory</topic><topic>Electron transport</topic><topic>Energy conversion efficiency</topic><topic>Energy gap</topic><topic>Lead free</topic><topic>Optical properties</topic><topic>Optoelectronic devices</topic><topic>Perovskites</topic><topic>Photovoltaic cells</topic><topic>Rubidium</topic><topic>Short circuit currents</topic><topic>Solar cells</topic><topic>Titanium dioxide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Md Ferdous Rahman</creatorcontrib><creatorcontrib>Tanvir Al Galib</creatorcontrib><creatorcontrib>Rahman, Md Azizur</creatorcontrib><creatorcontrib>Rahman, Md Hafizur</creatorcontrib><creatorcontrib>Harun-Or-Rashid, Md</creatorcontrib><creatorcontrib>Md Al Ijajul Islam</creatorcontrib><creatorcontrib>Md Monirul Islam</creatorcontrib><creatorcontrib>Dhahri, N</creatorcontrib><creatorcontrib>Ahmad, Irfan</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Md Ferdous Rahman</au><au>Tanvir Al Galib</au><au>Rahman, Md Azizur</au><au>Rahman, Md Hafizur</au><au>Harun-Or-Rashid, Md</au><au>Md Al Ijajul Islam</au><au>Md Monirul Islam</au><au>Dhahri, N</au><au>Ahmad, Irfan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2025-01-02</date><risdate>2025</risdate><volume>27</volume><issue>2</issue><spage>1155</spage><epage>1170</epage><pages>1155-1170</pages><issn>1463-9076</issn><issn>1463-9084</issn><eissn>1463-9084</eissn><abstract>The solar sector is shifting towards lead-free, inorganic cubic halide perovskites due to their superior structural, electronic, and optoelectronic properties. This study uses density functional theory (DFT) to examine the structural, electronic, and optical properties of X2SnBr6 (X = Cs, Rb, K, Na) and assesses their photovoltaic performance through the Solar Cell Capacitance Simulator – One Dimensional (SCAPS-1D). The results show each material has a direct band gap at the Γ-point, low optical losses, and high absorption, making them promising for solar and optoelectronic applications. For Cs2SnBr6, Rb2SnBr6, K2SnBr6, and Na2SnBr6 absorbers with TiO2 electron transport layer (ETL), power conversion efficiencies (PCE) of 29.22%, 27.25%, 30.62%, and 29.51% were achieved, with open-circuit voltages (VOC) of 1.02, 0.87, 0.83, and 0.77 V, short-circuit currents (JSC) of 32.27, 36.72, 42.69, and 45.48 mA cm−2, and fill factors (FF) of 88.38, 85.18, 85.96, and 81.85%, respectively. Variations in X-cation size notably influence bandgap energy, band structure, and optoelectronic properties, impacting solar cell efficiency. This study supports the development of lead-free hybrid solar cells and other optoelectronic devices.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d4cp01883d</doi><tpages>16</tpages></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Cesium Density functional theory Electron transport Energy conversion efficiency Energy gap Lead free Optical properties Optoelectronic devices Perovskites Photovoltaic cells Rubidium Short circuit currents Solar cells Titanium dioxide |
| title | Achieving efficiency above 30% with new inorganic cubic perovskites X2SnBr6 (X = Cs, Rb, K, Na) via DFT and SCAPS-1D |
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