{"title":"过渡金属二卤化物晶界中的缺陷结构-电子特性相关性","authors":"Srest Somay and Krishna Balasubramanian","doi":"10.1039/D4CP00959B","DOIUrl":null,"url":null,"abstract":"<p >Grain boundaries (Gb) in transition metal dichalcogenides are a rich source of interesting physics as well as a cause of concern because of its impact on electron transport across them in large area electronic device applications. Here, using first principles calculations, we show that beyond the conventional definition of grain boundaries based on misorientation, the defect structure present at the grain boundaries plays a significant role in defining the local electronic properties. We observed that even the standard 5–7 defect ring has differing electronic characteristics depending on its internal configuration. While the 5–7 ring presents shallow defect states, and induce long range strain fields with the local bandgap increasing up to 32.7%, the other commonly observed 4–8 defect rings introduce only mid-gap states, induce smaller strain fields with no observable bandgap change. The results show the seminal character of the individual defect structures at grain boundaries, and that their relative density can be used to determine the overall physico-chemical properties of the grain boundary.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Defect structure–electronic property correlations in transition metal dichalcogenide grain boundaries†\",\"authors\":\"Srest Somay and Krishna Balasubramanian\",\"doi\":\"10.1039/D4CP00959B\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Grain boundaries (Gb) in transition metal dichalcogenides are a rich source of interesting physics as well as a cause of concern because of its impact on electron transport across them in large area electronic device applications. Here, using first principles calculations, we show that beyond the conventional definition of grain boundaries based on misorientation, the defect structure present at the grain boundaries plays a significant role in defining the local electronic properties. We observed that even the standard 5–7 defect ring has differing electronic characteristics depending on its internal configuration. While the 5–7 ring presents shallow defect states, and induce long range strain fields with the local bandgap increasing up to 32.7%, the other commonly observed 4–8 defect rings introduce only mid-gap states, induce smaller strain fields with no observable bandgap change. The results show the seminal character of the individual defect structures at grain boundaries, and that their relative density can be used to determine the overall physico-chemical properties of the grain boundary.</p>\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-06-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00959b\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00959b","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Defect structure–electronic property correlations in transition metal dichalcogenide grain boundaries†
Grain boundaries (Gb) in transition metal dichalcogenides are a rich source of interesting physics as well as a cause of concern because of its impact on electron transport across them in large area electronic device applications. Here, using first principles calculations, we show that beyond the conventional definition of grain boundaries based on misorientation, the defect structure present at the grain boundaries plays a significant role in defining the local electronic properties. We observed that even the standard 5–7 defect ring has differing electronic characteristics depending on its internal configuration. While the 5–7 ring presents shallow defect states, and induce long range strain fields with the local bandgap increasing up to 32.7%, the other commonly observed 4–8 defect rings introduce only mid-gap states, induce smaller strain fields with no observable bandgap change. The results show the seminal character of the individual defect structures at grain boundaries, and that their relative density can be used to determine the overall physico-chemical properties of the grain boundary.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.