Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure

Crystal and Electronic Structure Engineering of Tin Monoxide by External 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 Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure Kun Li, Junjie Wang, Vladislav A. Blatov, Yutong Gong, Naoto Umezawa, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-128647/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 9 You are reading this latest preprint version Abstract Although tin monoxide (SnO) is an interesting compound due to its p -type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressure through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (A-SnO), which possesses space group P 2 1 / c and a wide band gap of 1.9 eV, is more stable than l-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P 2/ c ) and a metastable (space group Pnma ) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P 2/ c -SnO has a high possibility to directly transform to t-SnO at around 120 GPa. Our work also reveals that h-SnO is a necessary intermediate state between high-pressure phase Pnma -SnO and low-pressure phase o-SnO for the phase transition path Pnma -SnO ®u-SnO ® g-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize h-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of -SnO can be engineered in a low-pressure range (0-9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range. Chemical Engineering Tin monoxide van der Waals topological relationship phase transition band gap Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Full Text Supplementary Files Supplement2020009211.docx Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Minor revisions 05 Jan, 2021 Reviewer # 2 agreed at journal 19 Dec, 2020 Review # 1 received at journal 16 Dec, 2020 Reviewer # 1 agreed at journal 15 Dec, 2020 Reviewers invited by journal 14 Dec, 2020 First submitted to journal 13 Dec, 2020 Editor assigned by journal 13 Dec, 2020 Submission checks completed at journal 13 Dec, 2020 Editor invited by journal 13 Dec, 2020 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-128647","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":6466593,"identity":"821c390c-da41-436b-9c8a-40f10b331dda","order_by":0,"name":"Kun Li","email":"","orcid":"","institution":"Northwestern Polytechnical University School of Materials Science and Engineering","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Kun","middleName":"","lastName":"Li","suffix":""},{"id":6466594,"identity":"ab8cb98b-5cae-463c-9c59-ca2b5ed4514b","order_by":1,"name":"Junjie Wang","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA+UlEQVRIiWNgGAWjYNACHgYGxmYGxgdQrgHRWphhSonRAgFsEkRpMTh+9vALBpnDecztzMeqC9vuJDawN2+TYKi5g1vLmbw0Cwaew8WMzWxpt2e2PUts4DlWJsFw7BlOLWYHcswMgFoSG5t5zG7zbjuc2CCRYybB2HAYt5bzb2Ba+L8Vg7XIvyGg5UaO8QOoLWzMEFt48Guxv/HGjCGBJx2ohc1YmvffM+M2nrRii4RjuLVI9ucYf/jYY524sf/ww888Z+7I9rMf3njjQw1uLQyg6EjsYWAwbABzDjCwgagEfBoYGJg/MPxgYJBngGoZBaNgFIyCUYAOAGclVpI2bX8HAAAAAElFTkSuQmCC","orcid":"https://orcid.org/0000-0002-6428-2233","institution":"Northwestern Polytechnical University School of Materials Science and Engineering","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Junjie","middleName":"","lastName":"Wang","suffix":""},{"id":6466595,"identity":"54f11020-eeaa-4060-aa43-2a49c2f95a86","order_by":2,"name":"Vladislav A. Blatov","email":"","orcid":"","institution":"Samara State Technical University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Vladislav","middleName":"A.","lastName":"Blatov","suffix":""},{"id":6466596,"identity":"35b299f0-1a4b-4ff1-a8ce-257e5de95e42","order_by":3,"name":"Yutong Gong","email":"","orcid":"","institution":"Northwestern Polytechnical University School of Materials Science and Engineering","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Yutong","middleName":"","lastName":"Gong","suffix":""},{"id":6466597,"identity":"5ea43d63-9725-45f3-b07d-64d106d329cd","order_by":4,"name":"Naoto Umezawa","email":"","orcid":"","institution":"Samsumg Electronics","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Naoto","middleName":"","lastName":"Umezawa","suffix":""},{"id":6466598,"identity":"60b3ad50-0d67-44e5-8b67-fb920a249d56","order_by":5,"name":"Tomofumi Tada","email":"","orcid":"","institution":"Tokyo Institute of Technology","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Tomofumi","middleName":"","lastName":"Tada","suffix":""},{"id":6466599,"identity":"3825bc88-5e8c-4cf5-8323-2753a9aa1d80","order_by":6,"name":"Hideo Hosono","email":"","orcid":"","institution":"Tokyo Institute of Technology","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Hideo","middleName":"","lastName":"Hosono","suffix":""},{"id":6466600,"identity":"3d43409e-8716-4601-8e5d-5a5a1e527a48","order_by":7,"name":"Artem R. Oganov","email":"","orcid":"","institution":"Skolkovo Institute of Science and Technology","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Artem","middleName":"R.","lastName":"Oganov","suffix":""}],"badges":[],"createdAt":"2020-12-14 22:14:08","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-128647/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-128647/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":4338427,"identity":"52c23e3d-1f32-4bb9-980c-eecdb49b6d53","added_by":"auto","created_at":"2020-12-17 16:35:35","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":56644,"visible":true,"origin":"","legend":"Percentage errors of calculated a and c, a/c ratio and volume of the unit cell of α-SnO using different functionals with respect to the experimental values at 0 GPa.","description":"","filename":"Onlinefloatimage1.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/d8ffa11339db769eda70bfff.png"},{"id":4338425,"identity":"68a0a4b9-3f2b-46f0-847e-c9427d391d8d","added_by":"auto","created_at":"2020-12-17 16:35:35","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":132668,"visible":true,"origin":"","legend":"Crystal structures of α-SnO, β-SnO, Pnma-SnO and P2/c-SnO","description":"","filename":"Onlinefloatimage2.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/90b049b83c6d1a7886d328db.png"},{"id":4338424,"identity":"fedebc0a-2c54-4cf5-8c0c-9edaaa22ed65","added_by":"auto","created_at":"2020-12-17 16:35:34","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":215073,"visible":true,"origin":"","legend":"(a) The enthalpy per atom for predicted tin monoxides as a function of external pressure with respect to α-SnO. For Pnma- and P2/c-SnO, the dashed lines and hollow symbols indicate the dynamical instability at certain pressure. (b) A schematic diagram to demonstrate the structural similarity between P2/c-SnO and β-SnO (P21/c). (c) Transformation of β-SnO (P21/c) to P2/c-SnO by forming new bonds shown by thin blue lines. (d) The phase transition from high-pressure Pnma-SnO to α-SnO through a supernet nia-5,5-P21/c or β-SnO. Breaking the blue or red bonds in the supernet (upper middle of d) leads to α-SnO or Pnma-SnO, respectively, while breaking both types of bonds gives rise to α-SnO; Relation between Pnmα-SnO and β-SnO layers: breaking thin red bonds in Pnma-SnO leads to the β-SnO fes topology (upper left of d). The idealized fes net consisting of four- and eight-membered rings highlighted by magenta and yellow (bottom right of d), respectively. These rings correspond to the rings of the same color in the bottom middle picture.","description":"","filename":"Onlinefloatimage3.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/695019067a920509bf73907d.png"},{"id":4338423,"identity":"bbe8d52b-64e1-4870-a8ad-e5a358bae971","added_by":"auto","created_at":"2020-12-17 16:35:34","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":116155,"visible":true,"origin":"","legend":"(a) The variation of calculated band gap of β-SnO using DFT-D3-BJ functional as a function of external pressure in the range of 0-20 GPa. (b) The Brillouin zone of β-SnO. The calculated band structures at pressures of (c) 9 GPa and (d) 13 GPa. (e) Calculated effective mass of β-SnO along different high-symmetry directions; mh and me represent the effective mass of hole and electron, respectively. (f) Calculated absorption spectra, (αhν)2 vs hv, for β-SnO at different pressures, where α and hν are the absorption coefficient and photon energy, respectively. The direct allowed band gap has been measured by extrapolating straight portion of the curves (αhν)2 vs hv [45]. Notably, the edge of the absorption spectrum at different pressures were shifted +0.69 eV to fit the band gap estimated by the HSE06-TS-SCS. The green area represents the energy range of visible light.","description":"","filename":"Onlinefloatimage4.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/d62885f79f5f9e69cee11371.png"},{"id":4338422,"identity":"f24b9909-2130-4b2a-9c6c-37c7fcdd30b1","added_by":"auto","created_at":"2020-12-17 16:35:34","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":93344,"visible":true,"origin":"","legend":"The variation of (a) lattice parameters, (b) interlayer distance and (c, d) distance between different Sn atoms on the same surface as a function of external pressure in the range of 0-20 GPa.","description":"","filename":"Onlinefloatimage5.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/7c57770f693296dda0d57c37.png"},{"id":4338421,"identity":"739e389e-6f43-45fd-8f46-02fb9ce61a51","added_by":"auto","created_at":"2020-12-17 16:35:34","extension":"png","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":195453,"visible":true,"origin":"","legend":"The calculated crystal orbital overlap populations (COOP), schematic diagram of orbital interactions and the wave functions at representative points of the band structure for β-SnO at 0 GPa. In this work, axis z is perpendicular to the surface of SnO layer, while x and y are parallel to the axes a and c, respectively.","description":"","filename":"Onlinefloatimage6.png","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/3a16c7edb4ef3fc2d3e2957e.png"},{"id":13566050,"identity":"f1f4513d-5ad3-494e-b134-84eb6d3682d2","added_by":"auto","created_at":"2021-09-17 03:27:35","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1415155,"visible":true,"origin":"","legend":"","description":"","filename":"SnOManuscript20200922.pdf","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1_covered.pdf"},{"id":4338431,"identity":"2b246281-999a-4632-9799-4f570ebb5926","added_by":"auto","created_at":"2020-12-17 16:35:37","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1107346,"visible":true,"origin":"","legend":"","description":"","filename":"SnOManuscript20200922.pdf","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1_stamped.pdf"},{"id":4338426,"identity":"8c88bef9-fd05-478b-a370-2b5183e7c4f1","added_by":"auto","created_at":"2020-12-17 16:35:35","extension":"docx","order_by":1,"title":"","display":"","copyAsset":false,"role":"supplement","size":3626990,"visible":true,"origin":"","legend":"","description":"","filename":"Supplement2020009211.docx","url":"https://assets-eu.researchsquare.com/files/rs-128647/v1/2d5250028f98ca477311403a.docx"}],"financialInterests":"","formattedTitle":"Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure","fulltext":[{"header":"Full Text","content":"\u003cp\u003eThis preprint is available for \u003ca href='/article/rs-128647/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e.\u003c/p\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":true,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-advanced-ceramics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jace","sideBox":"Learn more about [Journal of Advanced Ceramics](http://link.springer.com/journal/40145)","snPcode":"","submissionUrl":"https://www.editorialmanager.com/jace/default.aspx","title":"Journal of Advanced Ceramics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"em","reportingPortfolio":"BMC/SO AJ","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Tin monoxide, van der Waals, topological relationship, phase transition, band gap","lastPublishedDoi":"10.21203/rs.3.rs-128647/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-128647/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eAlthough tin monoxide (SnO) is an interesting compound due to its \u003cem\u003ep\u003c/em\u003e-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressure through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (A-SnO), which possesses space group \u003cem\u003eP\u003c/em\u003e2\u003csub\u003e1\u003c/sub\u003e/\u003cem\u003ec\u003c/em\u003e and a wide band gap of 1.9 eV, is more stable than l-SnO at pressures higher than 80 GPa. Moreover, a stable (space group \u003cem\u003eP\u003c/em\u003e2/\u003cem\u003ec\u003c/em\u003e) and a metastable (space group \u003cem\u003ePnma\u003c/em\u003e) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that \u003cem\u003eP\u003c/em\u003e2/\u003cem\u003ec\u003c/em\u003e-SnO has a high possibility to directly transform to t-SnO at around 120 GPa. Our work also reveals that h-SnO is a necessary intermediate state between high-pressure phase \u003cem\u003ePnma\u003c/em\u003e-SnO and low-pressure phase o-SnO for the phase transition path \u003cem\u003ePnma\u003c/em\u003e-SnO\u003cem\u003e \u003c/em\u003e®u-SnO\u003cem\u003e \u003c/em\u003e®\u003cem\u003e \u003c/em\u003eg-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize h-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of -SnO can be engineered in a low-pressure range (0-9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.\u003c/p\u003e","manuscriptTitle":"Crystal and Electronic Structure Engineering of Tin Monoxide by External Pressure","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2020-12-17 16:35:31","doi":"10.21203/rs.3.rs-128647/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Minor revisions","date":"2021-01-06T00:00:00+00:00","index":"","fulltext":""},{"type":"reviewerAgreed","content":"","date":"2020-12-20T00:00:00+00:00","index":2,"fulltext":""},{"type":"editorInvitedReview","content":"","date":"2020-12-17T00:00:00+00:00","index":1,"fulltext":"Recommendation: Reviewer's comments unavailable due to the journal's policy.\n"},{"type":"reviewerAgreed","content":"","date":"2020-12-16T00:00:00+00:00","index":1,"fulltext":""},{"type":"reviewersInvited","content":"","date":"2020-12-15T00:00:00+00:00","index":"","fulltext":""},{"type":"submitted","content":"","date":"2020-12-14T00:00:00+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2020-12-14T00:00:00+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2020-12-13T23:00:00+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2020-12-13T23:00:00+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-advanced-ceramics","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jace","sideBox":"Learn more about [Journal of Advanced Ceramics](http://link.springer.com/journal/40145)","snPcode":"","submissionUrl":"https://www.editorialmanager.com/jace/default.aspx","title":"Journal of Advanced Ceramics","twitterHandle":"","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"em","reportingPortfolio":"BMC/SO AJ","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"a92e6a9d-0ac9-43a3-be27-83b33458aced","owner":[],"postedDate":"December 17th, 2020","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[{"id":1504312,"name":"Chemical Engineering"}],"tags":[],"updatedAt":"2021-05-31T14:21:49+00:00","versionOfRecord":[],"versionCreatedAt":"2020-12-17 16:35:31","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-128647","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-128647","identity":"rs-128647","version":["v1"]},"buildId":"WrCJVZZCHTDjtuVLN7oU0","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}