{"title":"通过高通量筛选获得具有不同带隙结构的空间群 P2/m 稳定新型硅同素异构体","authors":"","doi":"10.1016/j.commatsci.2024.113302","DOIUrl":null,"url":null,"abstract":"<div><p>Silicon is the fundamental material for the semiconductor and microelectronics industries, but controlling the electronic band gap structure of diamond-type silicon remains a huge challenge to adapt to growing applications. Here, we have predicated 23 new silicon allotropes in space group <em>P</em>2/<em>m</em> from 279 possible structures by high-throughput screening accompanied by graph and group theory based on random strategy (RG<sup>2</sup>) code. The mechanical, electronic and optical properties of these structures were studied in detail. These novel silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. These new silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. Besides different electronic bandgap structures, all 23 structures exhibit strong absorption in the visible light region and P2/m-15 demonstrates the excellent mechanical properties (Bulk modulus beyond 80 GPa). Based on their nice stability, good mechanical, electronic and optical properties validated by the ab inito molecular dynamics simulation, phonon spectra and density functional theoretical calculations, these predicted silicon allotropes provide not only ideas for the synthesis of new silicon allotropes but also dawn for expanding the application of semiconductor materials.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening\",\"authors\":\"\",\"doi\":\"10.1016/j.commatsci.2024.113302\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Silicon is the fundamental material for the semiconductor and microelectronics industries, but controlling the electronic band gap structure of diamond-type silicon remains a huge challenge to adapt to growing applications. Here, we have predicated 23 new silicon allotropes in space group <em>P</em>2/<em>m</em> from 279 possible structures by high-throughput screening accompanied by graph and group theory based on random strategy (RG<sup>2</sup>) code. The mechanical, electronic and optical properties of these structures were studied in detail. These novel silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. These new silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. Besides different electronic bandgap structures, all 23 structures exhibit strong absorption in the visible light region and P2/m-15 demonstrates the excellent mechanical properties (Bulk modulus beyond 80 GPa). Based on their nice stability, good mechanical, electronic and optical properties validated by the ab inito molecular dynamics simulation, phonon spectra and density functional theoretical calculations, these predicted silicon allotropes provide not only ideas for the synthesis of new silicon allotropes but also dawn for expanding the application of semiconductor materials.</p></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-08-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005238\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005238","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening
Silicon is the fundamental material for the semiconductor and microelectronics industries, but controlling the electronic band gap structure of diamond-type silicon remains a huge challenge to adapt to growing applications. Here, we have predicated 23 new silicon allotropes in space group P2/m from 279 possible structures by high-throughput screening accompanied by graph and group theory based on random strategy (RG2) code. The mechanical, electronic and optical properties of these structures were studied in detail. These novel silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. These new silicon allotropes demonstrate various electronic structures, including metal, direct/quasi direct bandgap structure, and indirect bandgap structures. Besides different electronic bandgap structures, all 23 structures exhibit strong absorption in the visible light region and P2/m-15 demonstrates the excellent mechanical properties (Bulk modulus beyond 80 GPa). Based on their nice stability, good mechanical, electronic and optical properties validated by the ab inito molecular dynamics simulation, phonon spectra and density functional theoretical calculations, these predicted silicon allotropes provide not only ideas for the synthesis of new silicon allotropes but also dawn for expanding the application of semiconductor materials.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.