Electronic, optical and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations

Electronic, optical and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Electronic, optical and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations Jinlong Xiong, Zhengwei Shui, Qiang Luo, Mi Zhong, Yi Qiu, Yang Xiao, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7734906/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 28 Jan, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract Based on the first-principles method of density functional theory, a new type of silicon carbidewith a highly symmetrical truncated octahedron structure is studied, named Pm3n-SiC. This silicon carbide structure belongs to the ​​cubic crystal system​​ with a ​​lattice parameter of 5.335 Å​​. Its unit cell comprises 8 regular hexagons and 6 squares, exhibits a carbon-silicon bond length of 1.886 Å, and belongs to the Pm3n symmetry group. The results show that Pm3n-SiC has a formation enthalpy of -0.321 eV. Its phonon dispersion spectrum exhibits no imaginary frequencies, and its independent elastic constants satisfy the mechanical stability criteria. This indicates that Pm3n-SiC is readily synthesizable and exhibits both dynamic and mechanical stability.​ According to Chen's model, the Vickers hardness is estimated to be about 16.3GPa, and the universal elastic anisotropy index A U = 0.57, which is a medium-hardness anisotropic material. The density of states of Pm3n-SiC is similar to that of conventional SiC, in which the Si-3p orbital dominates the conduction bands. The C-2p orbital and the Si-3p orbital strongly hybridize the dominant valence bands. The analysis of optical properties shows that the predicted new silicon carbide (Pm3n-SiC) has a strong absorption capacity for ultraviolet light and extreme ultraviolet light Silicon carbide First principles Electronic properties Optical properties Elastic properties Full Text Additional Declarations No competing interests reported. Table 1 is available in the Supplementary Files section. Supplementary Files Table1.docx Cite Share Download PDF Status: Published Journal Publication published 28 Jan, 2026 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 30 Sep, 2025 Editor assigned by journal 29 Sep, 2025 Submission checks completed at journal 29 Sep, 2025 First submitted to journal 28 Sep, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7734906","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":522666208,"identity":"44a16731-3374-4d65-9ab4-fbf0a50947de","order_by":0,"name":"Jinlong Xiong","email":"","orcid":"","institution":"Southwest Petroleum University","correspondingAuthor":false,"prefix":"","firstName":"Jinlong","middleName":"","lastName":"Xiong","suffix":""},{"id":522666209,"identity":"8cde1f04-cf59-406c-9feb-81f47e5c8fd3","order_by":1,"name":"Zhengwei Shui","email":"","orcid":"","institution":"Southwest Petroleum 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This silicon carbide structure belongs to the ​​cubic crystal system​​ with a ​​lattice parameter of 5.335 Å​​. Its unit cell comprises 8 regular hexagons and 6 squares, exhibits a carbon-silicon bond length of 1.886 Å, and belongs to the Pm3n symmetry group. The results show that Pm3n-SiC has a formation enthalpy of -0.321 eV. Its phonon dispersion spectrum exhibits no imaginary frequencies, and its independent elastic constants satisfy the mechanical stability criteria. This indicates that Pm3n-SiC is readily synthesizable and exhibits both dynamic and mechanical stability.​ According to Chen's model, the Vickers hardness is estimated to be about 16.3GPa, and the universal elastic anisotropy index A\u003csup\u003eU\u003c/sup\u003e = 0.57, which is a medium-hardness anisotropic material. The density of states of Pm3n-SiC is similar to that of conventional SiC, in which the Si-3p orbital dominates the conduction bands. The C-2p orbital and the Si-3p orbital strongly hybridize the dominant valence bands. The analysis of optical properties shows that the predicted new silicon carbide (Pm3n-SiC) has a strong absorption capacity for ultraviolet light and extreme ultraviolet light\u003c/p\u003e","manuscriptTitle":"Electronic, optical and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-11-04 04:18:40","doi":"10.21203/rs.3.rs-7734906/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-09-30T06:50:32+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-09-30T00:29:46+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-09-30T00:29:34+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2025-09-28T14:06:23+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"b68833bb-5079-4a77-8d37-6c87c5eec368","owner":[],"postedDate":"November 4th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2026-02-02T16:09:43+00:00","versionOfRecord":{"articleIdentity":"rs-7734906","link":"https://doi.org/10.1007/s00894-025-06606-2","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2026-01-28 15:58:43","publishedOnDateReadable":"January 28th, 2026"},"versionCreatedAt":"2025-11-04 04:18:40","video":"","vorDoi":"10.1007/s00894-025-06606-2","vorDoiUrl":"https://doi.org/10.1007/s00894-025-06606-2","workflowStages":[]},"version":"v1","identity":"rs-7734906","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7734906","identity":"rs-7734906","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}