Huma Habib, Mazhar Haleem, Muhammad Rashid, Awais Ali, Arshad Saleem Bhatti, Zulqurnain Ali, Mujtaba Hussain
{"title":"用于太阳能电池应用的无铅卤化物 K2SnX6（X = Cl、Br、I）双包晶的系统分析","authors":"Huma Habib, Mazhar Haleem, Muhammad Rashid, Awais Ali, Arshad Saleem Bhatti, Zulqurnain Ali, Mujtaba Hussain","doi":"10.1007/s10825-024-02222-0","DOIUrl":null,"url":null,"abstract":"<div><p>Perovskites possessing lead have gained immense consideration recently owing to their unique optoelectronic properties. Thus, they are considered highly suitable materials for solar power and harvesting applications. However, the instability of perovskites in air and moisture, along with the toxicity of lead, has limited their use in developing practical devices. In this work, detailed first-principles research was carried out to discover the basic structural, electronic, optical, and thermoelectric properties of cubic lead-free double perovskites K<sub>2</sub>SnX<sub>6</sub> (X = Cl, Br, I). All structures exhibited good mechanical stability as they satisfied the Born criteria. The values of their Poisson’s (<i>v</i>) and Pugh’s ratios (<i>B</i><sub>0</sub>/<i>G</i>) exceeded the critical numbers of 0.26 and 1.75, respectively, revealing their ductile nature. The bandgap calculations for the structures were accomplished using the generalized gradient approximation (GGA), which revealed that these perovskites exhibited direct band gaps except K<sub>2</sub>SnI<sub>6</sub>, having metallic characteristics. The bandgaps were also calculated by adding the modified Becke–Johnson potential (TB-mBJ). Moreover, computed refractive indices for K<sub>2</sub>SnBr<sub>6</sub> and K<sub>2</sub>SnI<sub>6</sub> revealed excellent luminescent properties in the UV region. The figure of merit (ZT) for K<sub>2</sub>SnCl<sub>6</sub> and K<sub>2</sub>SnBr<sub>6</sub> approached 1, whereas its value was around 0.568 for K<sub>2</sub>SnI<sub>6</sub> at room temperature. The conclusions of this study provide sufficient evidence that these perovskite structures K<sub>2</sub>SnX<sub>6</sub> (X = Cl, Br, I) show immense potential for upcoming energy conversion and solar cell-based technologies.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":"23 6","pages":"1262 - 1283"},"PeriodicalIF":2.2000,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Systematic analysis of lead-free halide K2SnX6 (X = Cl, Br, I) double perovskites for solar cell applications\",\"authors\":\"Huma Habib, Mazhar Haleem, Muhammad Rashid, Awais Ali, Arshad Saleem Bhatti, Zulqurnain Ali, Mujtaba Hussain\",\"doi\":\"10.1007/s10825-024-02222-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Perovskites possessing lead have gained immense consideration recently owing to their unique optoelectronic properties. Thus, they are considered highly suitable materials for solar power and harvesting applications. However, the instability of perovskites in air and moisture, along with the toxicity of lead, has limited their use in developing practical devices. In this work, detailed first-principles research was carried out to discover the basic structural, electronic, optical, and thermoelectric properties of cubic lead-free double perovskites K<sub>2</sub>SnX<sub>6</sub> (X = Cl, Br, I). All structures exhibited good mechanical stability as they satisfied the Born criteria. The values of their Poisson’s (<i>v</i>) and Pugh’s ratios (<i>B</i><sub>0</sub>/<i>G</i>) exceeded the critical numbers of 0.26 and 1.75, respectively, revealing their ductile nature. The bandgap calculations for the structures were accomplished using the generalized gradient approximation (GGA), which revealed that these perovskites exhibited direct band gaps except K<sub>2</sub>SnI<sub>6</sub>, having metallic characteristics. The bandgaps were also calculated by adding the modified Becke–Johnson potential (TB-mBJ). Moreover, computed refractive indices for K<sub>2</sub>SnBr<sub>6</sub> and K<sub>2</sub>SnI<sub>6</sub> revealed excellent luminescent properties in the UV region. The figure of merit (ZT) for K<sub>2</sub>SnCl<sub>6</sub> and K<sub>2</sub>SnBr<sub>6</sub> approached 1, whereas its value was around 0.568 for K<sub>2</sub>SnI<sub>6</sub> at room temperature. The conclusions of this study provide sufficient evidence that these perovskite structures K<sub>2</sub>SnX<sub>6</sub> (X = Cl, Br, I) show immense potential for upcoming energy conversion and solar cell-based technologies.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":620,\"journal\":{\"name\":\"Journal of Computational Electronics\",\"volume\":\"23 6\",\"pages\":\"1262 - 1283\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-09-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Computational Electronics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10825-024-02222-0\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Electronics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10825-024-02222-0","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Systematic analysis of lead-free halide K2SnX6 (X = Cl, Br, I) double perovskites for solar cell applications
Perovskites possessing lead have gained immense consideration recently owing to their unique optoelectronic properties. Thus, they are considered highly suitable materials for solar power and harvesting applications. However, the instability of perovskites in air and moisture, along with the toxicity of lead, has limited their use in developing practical devices. In this work, detailed first-principles research was carried out to discover the basic structural, electronic, optical, and thermoelectric properties of cubic lead-free double perovskites K2SnX6 (X = Cl, Br, I). All structures exhibited good mechanical stability as they satisfied the Born criteria. The values of their Poisson’s (v) and Pugh’s ratios (B0/G) exceeded the critical numbers of 0.26 and 1.75, respectively, revealing their ductile nature. The bandgap calculations for the structures were accomplished using the generalized gradient approximation (GGA), which revealed that these perovskites exhibited direct band gaps except K2SnI6, having metallic characteristics. The bandgaps were also calculated by adding the modified Becke–Johnson potential (TB-mBJ). Moreover, computed refractive indices for K2SnBr6 and K2SnI6 revealed excellent luminescent properties in the UV region. The figure of merit (ZT) for K2SnCl6 and K2SnBr6 approached 1, whereas its value was around 0.568 for K2SnI6 at room temperature. The conclusions of this study provide sufficient evidence that these perovskite structures K2SnX6 (X = Cl, Br, I) show immense potential for upcoming energy conversion and solar cell-based technologies.
期刊介绍：
he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered.
In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.
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