Siow Mean Loh, Yao Jing, Tze Chien Sum, Annalisa Bruno, Subodh G Mhaisalkar, Steven A Blundell
{"title":"掺镱CsPbCl3的量子切削机理","authors":"Siow Mean Loh, Yao Jing, Tze Chien Sum, Annalisa Bruno, Subodh G Mhaisalkar, Steven A Blundell","doi":"10.1021/acs.jpclett.5c00150","DOIUrl":null,"url":null,"abstract":"<p><p>Yb-doped CsPbCl<sub>3</sub> has been widely studied during the past few decades because of its high photoluminescence quantum yields (due to quantum cutting) and its application as a spectral converter in solar cells. Two controversial mechanisms for the quantum-cutting process have been proposed, both involving a defect state, but with different energy levels and energy-transfer mechanisms. In order to clarify the mechanism of the quantum-cutting process, different Yb configurations in CsPbCl<sub>3</sub> are studied with density-functional theory, the most favorable energetically being two Yb<sup>3+</sup> ions along with a Pb vacancy distributed in a right-angle configuration. An additional Cl vacancy close to this impurity complex is then shown to be essential to create a shallow defect state that can enable quantum cutting. The important role of the Cl vacancy is also analyzed in quantum cutting in Yb-doped CsPbCl<sub>3(1-<i>x</i>)</sub>Br<sub><i>x</i></sub>.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"2295-2300"},"PeriodicalIF":4.6000,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mechanism of Quantum Cutting in Yb-Doped CsPbCl<sub>3</sub>.\",\"authors\":\"Siow Mean Loh, Yao Jing, Tze Chien Sum, Annalisa Bruno, Subodh G Mhaisalkar, Steven A Blundell\",\"doi\":\"10.1021/acs.jpclett.5c00150\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Yb-doped CsPbCl<sub>3</sub> has been widely studied during the past few decades because of its high photoluminescence quantum yields (due to quantum cutting) and its application as a spectral converter in solar cells. Two controversial mechanisms for the quantum-cutting process have been proposed, both involving a defect state, but with different energy levels and energy-transfer mechanisms. In order to clarify the mechanism of the quantum-cutting process, different Yb configurations in CsPbCl<sub>3</sub> are studied with density-functional theory, the most favorable energetically being two Yb<sup>3+</sup> ions along with a Pb vacancy distributed in a right-angle configuration. An additional Cl vacancy close to this impurity complex is then shown to be essential to create a shallow defect state that can enable quantum cutting. The important role of the Cl vacancy is also analyzed in quantum cutting in Yb-doped CsPbCl<sub>3(1-<i>x</i>)</sub>Br<sub><i>x</i></sub>.</p>\",\"PeriodicalId\":62,\"journal\":{\"name\":\"The Journal of Physical Chemistry Letters\",\"volume\":\" \",\"pages\":\"2295-2300\"},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2025-03-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry Letters\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpclett.5c00150\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/2/24 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.5c00150","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/24 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Yb-doped CsPbCl3 has been widely studied during the past few decades because of its high photoluminescence quantum yields (due to quantum cutting) and its application as a spectral converter in solar cells. Two controversial mechanisms for the quantum-cutting process have been proposed, both involving a defect state, but with different energy levels and energy-transfer mechanisms. In order to clarify the mechanism of the quantum-cutting process, different Yb configurations in CsPbCl3 are studied with density-functional theory, the most favorable energetically being two Yb3+ ions along with a Pb vacancy distributed in a right-angle configuration. An additional Cl vacancy close to this impurity complex is then shown to be essential to create a shallow defect state that can enable quantum cutting. The important role of the Cl vacancy is also analyzed in quantum cutting in Yb-doped CsPbCl3(1-x)Brx.
期刊介绍：
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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