First-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure

First-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure | 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 First-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure Samy Mansy This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9398987/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract This study presents a comprehensive first-principles investigation of the structural, electronic, vibrational, and thermodynamic properties of zinc-blende (ZB) CdTe under hydrostatic pressure up to 50 GPa, using density functional theory (DFT) within the PBE-GGA framework as implemented in the CASTEP code. Cadmium telluride (CdTe) is a technologically important semiconductor widely used in thin-film photovoltaic devices, where CdTe-based solar cells have achieved conversion efficiencies of approximately 22%. The structural analysis reveals a monotonic reduction in the lattice parameter and unit cell volume with increasing pressure, confirming isotropic compression behavior consistent with the Birch-Murnaghan equation of state. The electronic band gap exhibits a pronounced non-monotonic pressure dependence, increasing from 1.59 eV at ambient pressure to a maximum of 2.22 eV at approximately 20 GPa, followed by a decrease to 1.63 eV at 50 GPa. This behavior is attributed to pressure-induced orbital redistribution and modifications at the band edges, primarily involving Te-5p and Cd-5s states, as elucidated by density of states (DOS) analysis. Vibrational properties, analyzed through Raman spectra, show a continuous blueshift in phonon wavenumbers with pressure, indicating bond stiffening and increased interatomic force constants, accompanied by significant variations in spectral intensity due to anharmonic effects. The thermodynamic response, including enthalpy, Gibbs free energy, heat capacity, and Debye temperature, demonstrates strong pressure sensitivity, reflecting modified lattice dynamics and reduced thermodynamic stability under compression. It is important to note that calculations beyond approximately 20 GPa were performed under constrained zinc-blende symmetry to explore property trends and should be interpreted as indicative of metastable behavior. The results establish CdTe as a pressure-tunable semiconductor and identify ~ 20 GPa as a significant threshold for changes in its electronic and vibrational behavior, providing a valuable reference for future experimental and theoretical studies on CdTe under extreme conditions. Mathematical Physics Cadmium Telluride (CdTe) Hydrostatic pressure Band gap tuning CASTEP DFT Phonon dynamics Thermodynamic properties Raman spectroscopy High-pressure behavior Full Text Additional Declarations The authors declare no competing interests. Supplementary Files Abstract.docx First-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure Cite Share Download PDF Status: Posted Version 1 posted 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-9398987","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":621977571,"identity":"37b8deb7-5db0-4ab1-be42-5806716e5abe","order_by":0,"name":"Samy Mansy","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAr0lEQVRIiWNgGAWjYBADOdK1GDMwMJOoJbGBaC3yDdyJnwv+HE7v7z9/gLngDxFaDA7wbpae2XY4d8aNZAbmmW3EaGHg3SDN23A4d4MEMwMzbwNRDuPd/JsH6DAD/sMMzDzEOIzhAO82aR62wwkGDECH8bAR47DDvNusedvSDYF+MThMlF/k23s33+b5Yy3P33/w4WOiQgwaG81g8jAxGmCgDkn7KBgFo2AUjAI0AABpiDCpYzChDwAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0009-0007-2805-5715","institution":"University College of Science and Technology – Khan Younis","correspondingAuthor":true,"prefix":"","firstName":"Samy","middleName":"","lastName":"Mansy","suffix":""}],"badges":[],"createdAt":"2026-04-13 05:24:38","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-9398987/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9398987/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":106960636,"identity":"bed223f7-5af6-4bb7-aa20-1b70e9f7ed19","added_by":"auto","created_at":"2026-04-15 09:22:22","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1011398,"visible":true,"origin":"","legend":"","description":"","filename":"CdTe.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9398987/v1_covered_b8783374-62e6-4ee1-a572-fd677130816c.pdf"},{"id":106843230,"identity":"2bb475d1-c5ab-46b3-964f-6414a398dd7b","added_by":"auto","created_at":"2026-04-14 04:05:05","extension":"docx","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":11792,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003eFirst-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure\u003c/strong\u003e\u003c/p\u003e","description":"","filename":"Abstract.docx","url":"https://assets-eu.researchsquare.com/files/rs-9398987/v1/f71bab269916cc551aaa22de.docx"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003e\u003cstrong\u003eFirst-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure\u003c/strong\u003e\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"University College of Science and Technology – Khan Younis","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Cadmium Telluride (CdTe), Hydrostatic pressure, Band gap tuning, CASTEP, DFT, Phonon dynamics, Thermodynamic properties, Raman spectroscopy, High-pressure behavior","lastPublishedDoi":"10.21203/rs.3.rs-9398987/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9398987/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study presents a comprehensive first-principles investigation of the structural, electronic, vibrational, and thermodynamic properties of zinc-blende (ZB) CdTe under hydrostatic pressure up to 50 GPa, using density functional theory (DFT) within the PBE-GGA framework as implemented in the CASTEP code. Cadmium telluride (CdTe) is a technologically important semiconductor widely used in thin-film photovoltaic devices, where CdTe-based solar cells have achieved conversion efficiencies of approximately 22%. The structural analysis reveals a monotonic reduction in the lattice parameter and unit cell volume with increasing pressure, confirming isotropic compression behavior consistent with the Birch-Murnaghan equation of state. The electronic band gap exhibits a pronounced non-monotonic pressure dependence, increasing from 1.59 eV at ambient pressure to a maximum of 2.22 eV at approximately 20 GPa, followed by a decrease to 1.63 eV at 50 GPa. This behavior is attributed to pressure-induced orbital redistribution and modifications at the band edges, primarily involving Te-5p and Cd-5s states, as elucidated by density of states (DOS) analysis. Vibrational properties, analyzed through Raman spectra, show a continuous blueshift in phonon wavenumbers with pressure, indicating bond stiffening and increased interatomic force constants, accompanied by significant variations in spectral intensity due to anharmonic effects. The thermodynamic response, including enthalpy, Gibbs free energy, heat capacity, and Debye temperature, demonstrates strong pressure sensitivity, reflecting modified lattice dynamics and reduced thermodynamic stability under compression. It is important to note that calculations beyond approximately 20 GPa were performed under constrained zinc-blende symmetry to explore property trends and should be interpreted as indicative of metastable behavior. The results establish CdTe as a pressure-tunable semiconductor and identify\u0026thinsp;~\u0026thinsp;20 GPa as a significant threshold for changes in its electronic and vibrational behavior, providing a valuable reference for future experimental and theoretical studies on CdTe under extreme conditions.\u003c/p\u003e","manuscriptTitle":"First-principles investigation of pressure-dependent structural, electronic, vibrational, and thermodynamic properties of zinc-blende CdTe under hydrostatic pressure","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-04-14 04:05:01","doi":"10.21203/rs.3.rs-9398987/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"b89b6072-9d22-4e81-be55-f260693ae3d3","owner":[],"postedDate":"April 14th, 2026","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":66184794,"name":"Mathematical Physics"}],"tags":[],"updatedAt":"2026-04-14T04:05:01+00:00","versionOfRecord":[],"versionCreatedAt":"2026-04-14 04:05:01","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9398987","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9398987","identity":"rs-9398987","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}