Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies

Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies | 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 Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies P Gajjar, Dhara Raval, Sanjeev Gupta, Rajeev Ahuja This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1109301/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 8 You are reading this latest preprint version Abstract We studied the physical, electronic transport and optical properties of a unique pentagonal PdQ 2 (Q= S, Se) monolayers. The dynamic stability of 2D - wrinkle like - PdQ 2 is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ 2 are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS 2 monolayer can withstand up to 16 % (18 % ) strain along x ( y ) direction with 3.44 GPa (3.43 GPa ). While, penta-PdSe 2 monolayer can withstand up to 17 % (19%) strain along x ( y ) dirrection with 3.46 GPa (3.40 GPa). It is found that, the penta-PdQ 2 monolayers has the semiconducting behavior with indirect band gap of 0.94 and 1.26 eV for 2D-PdS 2 and 2D-PdSe 2 , respectively. More interestingly, at room temperacture, the hole mobilty (electron mobility) obtained for 2D-PdS 2 and PdSe 2 are 67.43 (258.06) cm 2 V -1 s -1 and 1518.81 (442.49) cm 2 V -1 s -1 , respectively. In addition, I-V characteristics of PdSe 2 monolayer show strong negative differential conductance (NDC) region near the 3.57 V . The Shockly-Queisser (SQ) effeciency prameters of PdQ 2 monolayers are also explored and the highest SQ efficeinciy obtained for PdS 2 is 33.93 % at -5 % strain and for PdSe 2 is 33.94 % at -2 % strain. The penta-PdQ 2 exhibits high optical absorption intensity in the UV region, up to 4.04 × 10 5 (for PdS 2 ) and 5.28 × 10 5 (for PdSe 2 ), which is suitable for applications in optoelectronic devices. Thus, the ultrathin PdQ 2 monolayers could be potential material for next-generation solar-cell applications and high performance nanodevices. Electronic Materials and Devices 2D monolayer Density functional theory Band structure Carrier mobility SQ efficiency Full Text Additional Declarations No competing interests reported. Supplementary Files 30thOCTSupDSP.docx Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Major revision 13 Dec, 2021 Reviews received at journal 06 Dec, 2021 Reviewers agreed at journal 03 Dec, 2021 Reviewers invited by journal 02 Dec, 2021 Editor assigned by journal 02 Dec, 2021 Editor invited by journal 02 Dec, 2021 Submission checks completed at journal 02 Dec, 2021 First submitted to journal 23 Nov, 2021 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-1109301","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":67399289,"identity":"9b0bfe4e-285c-491e-b040-575f701be3ef","order_by":0,"name":"P Gajjar","email":"data:image/png;base64,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","orcid":"","institution":"Gujarat University","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"P","middleName":"","lastName":"Gajjar","suffix":""},{"id":67399292,"identity":"a1fa93ec-4ed7-43ec-abde-dcebe007cf00","order_by":1,"name":"Dhara Raval","email":"","orcid":"","institution":"Gujarat University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Dhara","middleName":"","lastName":"Raval","suffix":""},{"id":67399294,"identity":"c6d434f5-1b2b-4e70-b6a2-b46d9f791f1f","order_by":2,"name":"Sanjeev Gupta","email":"","orcid":"","institution":"St Xavier’s College","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Sanjeev","middleName":"","lastName":"Gupta","suffix":""},{"id":67399295,"identity":"19538fc8-1ac1-4692-95d9-7c4d77e96098","order_by":3,"name":"Rajeev Ahuja","email":"","orcid":"","institution":"Uppsala University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Rajeev","middleName":"","lastName":"Ahuja","suffix":""}],"badges":[],"createdAt":"2021-11-24 04:44:09","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-1109301/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-1109301/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":16161975,"identity":"59238ed7-37c2-41e6-b19c-d73fc74e8e08","added_by":"auto","created_at":"2021-12-03 21:43:50","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":863818,"visible":true,"origin":"","legend":"","description":"","filename":"30thOCTManuscriptDSP.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1109301/v1_covered.pdf"},{"id":16161974,"identity":"f83a5b7b-9cf3-4141-9188-91c6afa38078","added_by":"auto","created_at":"2021-12-03 21:43:44","extension":"docx","order_by":2,"title":"","display":"","copyAsset":false,"role":"supplement","size":2164681,"visible":true,"origin":"","legend":"","description":"","filename":"30thOCTSupDSP.docx","url":"https://assets-eu.researchsquare.com/files/rs-1109301/v1/6c9c3a2a34f6d499ff549eec.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eSemiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies\u003c/p\u003e","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1109301/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"2D monolayer, Density functional theory, Band structure, Carrier mobility, SQ efficiency","lastPublishedDoi":"10.21203/rs.3.rs-1109301/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1109301/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWe studied the physical, electronic transport and optical properties of a unique pentagonal PdQ\u003csub\u003e2\u003c/sub\u003e (Q= S, Se) monolayers. The dynamic stability of 2D - wrinkle like - PdQ\u003csub\u003e2\u003c/sub\u003e is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ\u003csub\u003e2\u003c/sub\u003e are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS\u003csub\u003e2\u003c/sub\u003e monolayer can withstand up to 16\u003cem\u003e%\u003c/em\u003e (18\u003cem\u003e%\u003c/em\u003e) strain along \u003cem\u003ex \u003c/em\u003e(\u003cem\u003ey\u003c/em\u003e) direction with 3.44 \u003cem\u003eGPa\u003c/em\u003e (3.43 \u003cem\u003eGPa\u003c/em\u003e). While, penta-PdSe\u003csub\u003e2\u003c/sub\u003e monolayer can withstand up to 17\u003cem\u003e%\u003c/em\u003e (19%) strain along \u003cem\u003ex\u003c/em\u003e (\u003cem\u003ey\u003c/em\u003e) dirrection with 3.46 \u003cem\u003eGPa\u003c/em\u003e (3.40 GPa). It is found that, the penta-PdQ\u003csub\u003e2\u003c/sub\u003e monolayers has the semiconducting behavior with indirect band gap of 0.94 and 1.26 \u003cem\u003eeV\u003c/em\u003e for 2D-PdS\u003csub\u003e2\u003c/sub\u003e and 2D-PdSe\u003csub\u003e2\u003c/sub\u003e, respectively. More interestingly, at room temperacture, the hole mobilty (electron mobility) obtained for 2D-PdS\u003csub\u003e2\u003c/sub\u003e and PdSe\u003csub\u003e2\u003c/sub\u003e are 67.43 (258.06) \u003cem\u003ecm\u003c/em\u003e\u003csup\u003e\u003cem\u003e2\u003c/em\u003e\u003c/sup\u003e\u003cem\u003e V\u003c/em\u003e\u003csup\u003e\u003cem\u003e-1\u003c/em\u003e\u003c/sup\u003e\u003cem\u003e s\u003c/em\u003e\u003csup\u003e\u003cem\u003e-1\u003c/em\u003e\u003c/sup\u003e and 1518.81 (442.49) \u003cem\u003ecm\u003c/em\u003e\u003csup\u003e\u003cem\u003e2\u003c/em\u003e\u003c/sup\u003e\u003cem\u003e V\u003c/em\u003e\u003csup\u003e\u003cem\u003e-1\u003c/em\u003e\u003c/sup\u003e\u003cem\u003e s\u003c/em\u003e\u003csup\u003e\u003cem\u003e-1\u003c/em\u003e\u003c/sup\u003e, respectively. In addition, \u003cem\u003eI-V\u003c/em\u003e characteristics of PdSe\u003csub\u003e2\u003c/sub\u003e monolayer show strong negative differential conductance (NDC) region near the 3.57 \u003cem\u003eV\u003c/em\u003e. The Shockly-Queisser (SQ) effeciency prameters of PdQ\u003csub\u003e2\u003c/sub\u003e monolayers are also explored and the highest SQ efficeinciy obtained for PdS\u003csub\u003e2\u003c/sub\u003e is 33.93\u003cem\u003e%\u003c/em\u003e at -5\u003cem\u003e%\u003c/em\u003e strain and for PdSe\u003csub\u003e2 \u003c/sub\u003eis 33.94\u003cem\u003e%\u003c/em\u003e at -2\u003cem\u003e%\u003c/em\u003e strain. The penta-PdQ\u003csub\u003e2\u003c/sub\u003e exhibits high optical absorption intensity in the \u003cem\u003eUV\u003c/em\u003e region, up to 4.04 × 10\u003csup\u003e5\u003c/sup\u003e (for PdS\u003csub\u003e2\u003c/sub\u003e) and 5.28 × 10\u003csup\u003e5\u003c/sup\u003e (for PdSe\u003csub\u003e2\u003c/sub\u003e), which is suitable for applications in optoelectronic devices. Thus, the ultrathin PdQ\u003csub\u003e2\u003c/sub\u003e monolayers could be potential material for next-generation solar-cell applications and high performance nanodevices.\u003c/p\u003e","manuscriptTitle":"Semiconductor Two-Dimensional PdQ2 (Q=S, Se) Monolayer: Strain Modulating Electronic Band Gaps and SQ Efficiencies","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2021-12-03 21:43:42","doi":"10.21203/rs.3.rs-1109301/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Major revision","date":"2021-12-13T09:59:34+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2021-12-06T09:12:12+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"8381b346-a7d4-4009-91ed-fe70a5fcc3d6","date":"2021-12-03T08:56:43+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2021-12-03T04:56:58+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2021-12-02T07:47:46+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2021-12-02T07:27:02+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2021-12-02T07:25:30+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2021-11-24T04:41:28+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"5c8719cd-6597-4546-a108-da892a605f47","owner":[],"postedDate":"December 3rd, 2021","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[{"id":8933065,"name":"Electronic Materials and Devices"}],"tags":[],"updatedAt":"2022-01-18T10:44:06+00:00","versionOfRecord":[],"versionCreatedAt":"2021-12-03 21:43:42","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-1109301","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-1109301","identity":"rs-1109301","version":["v1"]},"buildId":"7rjqhiLT3MXkJMwkYKINL","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}