First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology
Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs 2...
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| Veröffentlicht in: | Optical and quantum electronics 2024-07, Vol.56 (8), Article 1298 |
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| creator | Rahman, Nasir Husain, Mudasser Ahmad, Younas Azzouz-Rached, Ahmed Al-khamiseh, Bashar. M. Asad, Muhammad Hussain, Akhlaq Ahmad, Rashid Hamza, Rekab-Djabri Tirth, Vineet Abualnaja, Khamael M Alosaimi, Ghaida Humayun, Q. Belhachi, Soufyane Samreen, Ayesha Uzair, Muhammad |
| description | Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs
2
TlGaX
6
(X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs
2
TlGaF
6
(-2.81 eV) more stable than Cs
2
TlGaCl
6
(-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs
2
TlGaCl
6
behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs
2
TlGaF
6
exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges. |
| doi_str_mv | 10.1007/s11082-024-07199-5 |
| format | Article |
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2
TlGaX
6
(X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs
2
TlGaF
6
(-2.81 eV) more stable than Cs
2
TlGaCl
6
(-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs
2
TlGaCl
6
behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs
2
TlGaF
6
exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges.</description><identifier>ISSN: 1572-817X</identifier><identifier>ISSN: 0306-8919</identifier><identifier>EISSN: 1572-817X</identifier><identifier>DOI: 10.1007/s11082-024-07199-5</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Characterization and Evaluation of Materials ; Computer Communication Networks ; Ductile fracture ; Elastic analysis ; Elastic properties ; Electrical Engineering ; Energy gap ; First principles ; Free energy ; Heat of formation ; Lasers ; Optical Devices ; Optical properties ; Optics ; Optoelectronics ; Perovskites ; Photonics ; Photovoltaic cells ; Physics ; Physics and Astronomy ; Solar cells ; Structural stability ; Thermoelectric generators ; Unit cell</subject><ispartof>Optical and quantum electronics, 2024-07, Vol.56 (8), Article 1298</ispartof><rights>The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c200t-342d81dc2ddd660fc4da02d8384cbbf7e17b95714108896695f4784942c8bd483</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11082-024-07199-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11082-024-07199-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Rahman, Nasir</creatorcontrib><creatorcontrib>Husain, Mudasser</creatorcontrib><creatorcontrib>Ahmad, Younas</creatorcontrib><creatorcontrib>Azzouz-Rached, Ahmed</creatorcontrib><creatorcontrib>Al-khamiseh, Bashar. M.</creatorcontrib><creatorcontrib>Asad, Muhammad</creatorcontrib><creatorcontrib>Hussain, Akhlaq</creatorcontrib><creatorcontrib>Ahmad, Rashid</creatorcontrib><creatorcontrib>Hamza, Rekab-Djabri</creatorcontrib><creatorcontrib>Tirth, Vineet</creatorcontrib><creatorcontrib>Abualnaja, Khamael M</creatorcontrib><creatorcontrib>Alosaimi, Ghaida</creatorcontrib><creatorcontrib>Humayun, Q.</creatorcontrib><creatorcontrib>Belhachi, Soufyane</creatorcontrib><creatorcontrib>Samreen, Ayesha</creatorcontrib><creatorcontrib>Uzair, Muhammad</creatorcontrib><title>First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology</title><title>Optical and quantum electronics</title><addtitle>Opt Quant Electron</addtitle><description>Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs
2
TlGaX
6
(X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs
2
TlGaF
6
(-2.81 eV) more stable than Cs
2
TlGaCl
6
(-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs
2
TlGaCl
6
behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs
2
TlGaF
6
exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges.</description><subject>Characterization and Evaluation of Materials</subject><subject>Computer Communication Networks</subject><subject>Ductile fracture</subject><subject>Elastic analysis</subject><subject>Elastic properties</subject><subject>Electrical Engineering</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Lasers</subject><subject>Optical Devices</subject><subject>Optical properties</subject><subject>Optics</subject><subject>Optoelectronics</subject><subject>Perovskites</subject><subject>Photonics</subject><subject>Photovoltaic cells</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Solar cells</subject><subject>Structural stability</subject><subject>Thermoelectric generators</subject><subject>Unit cell</subject><issn>1572-817X</issn><issn>0306-8919</issn><issn>1572-817X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9UU2LFDEUbETBdfUPeAp4UZjWJJ3upAUPMjirsOBlhbmFdJKezZrttHnphbl59Rd695f4ekfQk4eQj1dV76Wqqp4z-ppRKt8AY1TxmnJRU8n6vm4fVGeslbxWTO4f_nN-XD0BuKGUdqKlZ9XPXchQ6jmHyYY5eiBhuvNQwsGUkCaSRrIFfhUvzL4jL_e_vv94h2sbN2T3iri0DNGT2ed0B19D8fCWQMmLLUs2kZjJEXeczG2weINihhBDOW6IjwY7WDLnhNwSPGzuwWkuyUdvS04Tlu21ycYWn8OKBjKmTMw8R5RbZ1tHJeBRPU0Oe2K1eHs9pZgOx6fVo9FE8M_-7OfVl92Hq-3H-vLzxaft-8vackpL3QjuFHOWO-e6jo5WOEPxqVHCDsMoPZND30om0F7Vd13fjkIq0Qtu1eCEas6rFydd_Mu3BY3TN2nJE7bUDZWdYAp5iOInlM0JIPtRo-G3Jh81o3oNUJ8C1Bigvg9Qt0hqTiRY0zn4_Ff6P6zfiRWlxQ</recordid><startdate>20240706</startdate><enddate>20240706</enddate><creator>Rahman, Nasir</creator><creator>Husain, Mudasser</creator><creator>Ahmad, Younas</creator><creator>Azzouz-Rached, Ahmed</creator><creator>Al-khamiseh, Bashar. M.</creator><creator>Asad, Muhammad</creator><creator>Hussain, Akhlaq</creator><creator>Ahmad, Rashid</creator><creator>Hamza, Rekab-Djabri</creator><creator>Tirth, Vineet</creator><creator>Abualnaja, Khamael M</creator><creator>Alosaimi, Ghaida</creator><creator>Humayun, Q.</creator><creator>Belhachi, Soufyane</creator><creator>Samreen, Ayesha</creator><creator>Uzair, Muhammad</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20240706</creationdate><title>First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology</title><author>Rahman, Nasir ; Husain, Mudasser ; Ahmad, Younas ; Azzouz-Rached, Ahmed ; Al-khamiseh, Bashar. M. ; Asad, Muhammad ; Hussain, Akhlaq ; Ahmad, Rashid ; Hamza, Rekab-Djabri ; Tirth, Vineet ; Abualnaja, Khamael M ; Alosaimi, Ghaida ; Humayun, Q. ; Belhachi, Soufyane ; Samreen, Ayesha ; Uzair, Muhammad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c200t-342d81dc2ddd660fc4da02d8384cbbf7e17b95714108896695f4784942c8bd483</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Computer Communication Networks</topic><topic>Ductile fracture</topic><topic>Elastic analysis</topic><topic>Elastic properties</topic><topic>Electrical Engineering</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Lasers</topic><topic>Optical Devices</topic><topic>Optical properties</topic><topic>Optics</topic><topic>Optoelectronics</topic><topic>Perovskites</topic><topic>Photonics</topic><topic>Photovoltaic cells</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Solar cells</topic><topic>Structural stability</topic><topic>Thermoelectric generators</topic><topic>Unit cell</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rahman, Nasir</creatorcontrib><creatorcontrib>Husain, Mudasser</creatorcontrib><creatorcontrib>Ahmad, Younas</creatorcontrib><creatorcontrib>Azzouz-Rached, Ahmed</creatorcontrib><creatorcontrib>Al-khamiseh, Bashar. M.</creatorcontrib><creatorcontrib>Asad, Muhammad</creatorcontrib><creatorcontrib>Hussain, Akhlaq</creatorcontrib><creatorcontrib>Ahmad, Rashid</creatorcontrib><creatorcontrib>Hamza, Rekab-Djabri</creatorcontrib><creatorcontrib>Tirth, Vineet</creatorcontrib><creatorcontrib>Abualnaja, Khamael M</creatorcontrib><creatorcontrib>Alosaimi, Ghaida</creatorcontrib><creatorcontrib>Humayun, Q.</creatorcontrib><creatorcontrib>Belhachi, Soufyane</creatorcontrib><creatorcontrib>Samreen, Ayesha</creatorcontrib><creatorcontrib>Uzair, Muhammad</creatorcontrib><collection>CrossRef</collection><jtitle>Optical and quantum electronics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rahman, Nasir</au><au>Husain, Mudasser</au><au>Ahmad, Younas</au><au>Azzouz-Rached, Ahmed</au><au>Al-khamiseh, Bashar. M.</au><au>Asad, Muhammad</au><au>Hussain, Akhlaq</au><au>Ahmad, Rashid</au><au>Hamza, Rekab-Djabri</au><au>Tirth, Vineet</au><au>Abualnaja, Khamael M</au><au>Alosaimi, Ghaida</au><au>Humayun, Q.</au><au>Belhachi, Soufyane</au><au>Samreen, Ayesha</au><au>Uzair, Muhammad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology</atitle><jtitle>Optical and quantum electronics</jtitle><stitle>Opt Quant Electron</stitle><date>2024-07-06</date><risdate>2024</risdate><volume>56</volume><issue>8</issue><artnum>1298</artnum><issn>1572-817X</issn><issn>0306-8919</issn><eissn>1572-817X</eissn><abstract>Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs
2
TlGaX
6
(X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs
2
TlGaF
6
(-2.81 eV) more stable than Cs
2
TlGaCl
6
(-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs
2
TlGaCl
6
behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs
2
TlGaF
6
exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11082-024-07199-5</doi></addata></record> |
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| subjects | Characterization and Evaluation of Materials Computer Communication Networks Ductile fracture Elastic analysis Elastic properties Electrical Engineering Energy gap First principles Free energy Heat of formation Lasers Optical Devices Optical properties Optics Optoelectronics Perovskites Photonics Photovoltaic cells Physics Physics and Astronomy Solar cells Structural stability Thermoelectric generators Unit cell |
| title | First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology |
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