Ayesha Masoud , Sidra Sarfraz , Muhammad Yaseen , Shatha A. Aldaghfag , Mudassir Ishfaq , Abdulaziz A. Alshihri , Umer Younis
{"title":"用于能量收集应用的 Rb2NaXCl6(X = In、Tl)化合物的第一性原理研究","authors":"Ayesha Masoud , Sidra Sarfraz , Muhammad Yaseen , Shatha A. Aldaghfag , Mudassir Ishfaq , Abdulaziz A. Alshihri , Umer Younis","doi":"10.1016/j.jpcs.2024.112375","DOIUrl":null,"url":null,"abstract":"<div><div>Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ<sub>1</sub> (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub>, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb<sub>2</sub>NaTlCl<sub>6</sub> and 2632.08 <span><math><mrow><msup><mi>Ω</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mtext>cm</mtext><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> (at 7.4 eV) for Rb<sub>2</sub>NaInCl<sub>6</sub>. Moreover, our analysis of thermoelectric parameters revealed that Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub> are suitable for TE and optoelectronic usages.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112375"},"PeriodicalIF":4.3000,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications\",\"authors\":\"Ayesha Masoud , Sidra Sarfraz , Muhammad Yaseen , Shatha A. Aldaghfag , Mudassir Ishfaq , Abdulaziz A. Alshihri , Umer Younis\",\"doi\":\"10.1016/j.jpcs.2024.112375\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ<sub>1</sub> (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub>, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb<sub>2</sub>NaTlCl<sub>6</sub> and 2632.08 <span><math><mrow><msup><mi>Ω</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mtext>cm</mtext><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> (at 7.4 eV) for Rb<sub>2</sub>NaInCl<sub>6</sub>. Moreover, our analysis of thermoelectric parameters revealed that Rb<sub>2</sub>NaInCl<sub>6</sub> and Rb<sub>2</sub>NaTlCl<sub>6</sub> have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb<sub>2</sub>Na(In/Tl)Cl<sub>6</sub> are suitable for TE and optoelectronic usages.</div></div>\",\"PeriodicalId\":16811,\"journal\":{\"name\":\"Journal of Physics and Chemistry of Solids\",\"volume\":\"196 \",\"pages\":\"Article 112375\"},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-10-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physics and Chemistry of Solids\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022369724005109\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724005109","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications
Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb2NaInCl6 and Rb2NaTlCl6 HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb2NaInCl6 and Rb2NaTlCl6 structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ1 (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb2Na(In/Tl)Cl6, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb2NaTlCl6 and 2632.08 (at 7.4 eV) for Rb2NaInCl6. Moreover, our analysis of thermoelectric parameters revealed that Rb2NaInCl6 and Rb2NaTlCl6 have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb2Na(In/Tl)Cl6 are suitable for TE and optoelectronic usages.
期刊介绍:
The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems.
Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal:
Low-dimensional systems
Exotic states of quantum electron matter including topological phases
Energy conversion and storage
Interfaces, nanoparticles and catalysts.