Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
Identifieur interne : 000288 ( Pmc/Checkpoint ); précédent : 000287; suivant : 000289Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
Auteurs : Humberto Terrones [États-Unis] ; Florentino L Pez-Urías [États-Unis, Mexique] ; Mauricio Terrones [États-Unis]Source :
- Scientific Reports [ 2045-2322 ] ; 2013.
Abstract
Although bulk hexagonal phases of layered semiconducting transition metal dichalcogenides (STMD) such as MoS2, WS2, WSe2 and MoSe2 exhibit indirect band gaps, a mono-layer of STMD possesses a direct band gap which could be used in the construction of novel optoelectronic devices, catalysts, sensors and valleytronic components. Unfortunately, the direct band gap only occurs for mono-layered STMD. We have found, using first principles calculations, that by alternating individual layers of different STMD (MoS2, WS2, WSe2 and MoSe2) with particular stackings, it is possible to generate direct band gap bi-layers ranging from 0.79 eV to 1.157 eV. Interestingly, in this direct band gap, electrons and holes are physically separated and localized in different layers. We foresee that the alternation of different STMD would result in the fabrication of materials with unprecedented optical and physico-chemical properties that would need further experimental and theoretical investigations.
Url:
DOI: 10.1038/srep01549
PubMed: 23528957
PubMed Central: 3607896
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
PMC:3607896Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides</title><author><name sortKey="Terrones, Humberto" sort="Terrones, Humberto" uniqKey="Terrones H" first="Humberto" last="Terrones">Humberto Terrones</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="L Pez Urias, Florentino" sort="L Pez Urias, Florentino" uniqKey="L Pez Urias F" first="Florentino" last="L Pez-Urías">Florentino L Pez-Urías</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="a3">On Sabbatical Leave from Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, Lomas 4a. Sección, San Luis Potosí 78216, México.</nlm:aff><country xml:lang="fr" wicri:curation="lc">Mexique</country><wicri:regionArea>On Sabbatical Leave from Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, Lomas 4a. Sección, San Luis Potosí 78216</wicri:regionArea><wicri:noRegion>San Luis Potosí 78216</wicri:noRegion></affiliation></author><author><name sortKey="Terrones, Mauricio" sort="Terrones, Mauricio" uniqKey="Terrones M" first="Mauricio" last="Terrones">Mauricio Terrones</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="a2"><institution>Department of Materials Science and Engineering and Materials Research Institute, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">23528957</idno><idno type="pmc">3607896</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3607896</idno><idno type="RBID">PMC:3607896</idno><idno type="doi">10.1038/srep01549</idno><date when="2013">2013</date><idno type="wicri:Area/Pmc/Corpus">000033</idno><idno type="wicri:Area/Pmc/Curation">000033</idno><idno type="wicri:Area/Pmc/Checkpoint">000288</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides</title><author><name sortKey="Terrones, Humberto" sort="Terrones, Humberto" uniqKey="Terrones H" first="Humberto" last="Terrones">Humberto Terrones</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author><author><name sortKey="L Pez Urias, Florentino" sort="L Pez Urias, Florentino" uniqKey="L Pez Urias F" first="Florentino" last="L Pez-Urías">Florentino L Pez-Urías</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="a3">On Sabbatical Leave from Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, Lomas 4a. Sección, San Luis Potosí 78216, México.</nlm:aff><country xml:lang="fr" wicri:curation="lc">Mexique</country><wicri:regionArea>On Sabbatical Leave from Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, Lomas 4a. Sección, San Luis Potosí 78216</wicri:regionArea><wicri:noRegion>San Luis Potosí 78216</wicri:noRegion></affiliation></author><author><name sortKey="Terrones, Mauricio" sort="Terrones, Mauricio" uniqKey="Terrones M" first="Mauricio" last="Terrones">Mauricio Terrones</name><affiliation wicri:level="1"><nlm:aff id="a1"><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation><affiliation wicri:level="1"><nlm:aff id="a2"><institution>Department of Materials Science and Engineering and Materials Research Institute, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></nlm:aff><country xml:lang="fr">États-Unis</country><wicri:regionArea># see nlm:aff country strict</wicri:regionArea></affiliation></author></analytic><series><title level="j">Scientific Reports</title><idno type="eISSN">2045-2322</idno><imprint><date when="2013">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>Although bulk hexagonal phases of layered semiconducting transition metal dichalcogenides (STMD) such as MoS<sub>2</sub>, WS<sub>2</sub>, WSe<sub>2 </sub>and MoSe<sub>2</sub> exhibit indirect band gaps, a mono-layer of STMD possesses a direct band gap which could be used in the construction of novel optoelectronic devices, catalysts, sensors and valleytronic components. Unfortunately, the direct band gap only occurs for mono-layered STMD. We have found, using first principles calculations, that by alternating individual layers of different STMD (MoS<sub>2</sub>, WS<sub>2</sub>, WSe<sub>2 </sub>and MoSe<sub>2</sub>) with particular stackings, it is possible to generate direct band gap bi-layers ranging from 0.79 eV to 1.157 eV. Interestingly, in this direct band gap, electrons and holes are physically separated and localized in different layers. We foresee that the alternation of different STMD would result in the fabrication of materials with unprecedented optical and physico-chemical properties that would need further experimental and theoretical investigations.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Fleischauer, P D" uniqKey="Fleischauer P">P. D. Fleischauer</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Martin, J M" uniqKey="Martin J">J. M. Martin</name></author><author><name sortKey="Donnet, C" uniqKey="Donnet C">C. Donnet</name></author><author><name sortKey="Lemogne, T" uniqKey="Lemogne T">T. Lemogne</name></author><author><name sortKey="Epicier, T" uniqKey="Epicier T">T. Epicier</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Rapoport, L" uniqKey="Rapoport L">L. Rapoport</name></author><author><name sortKey="Fleischer, N" uniqKey="Fleischer N">N. Fleischer</name></author><author><name sortKey="Tenne, R" uniqKey="Tenne R">R. Tenne</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Hwang, W S" uniqKey="Hwang W">W. S. Hwang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wang, H" uniqKey="Wang H">H. Wang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zhang, Y J" uniqKey="Zhang Y">Y. J. Zhang</name></author><author><name sortKey="Ye, J T" uniqKey="Ye J">J. T. Ye</name></author><author><name sortKey="Matsuhashi, Y" uniqKey="Matsuhashi Y">Y. Matsuhashi</name></author><author><name sortKey="Iwasa, Y" uniqKey="Iwasa Y">Y. Iwasa</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Fang, H" uniqKey="Fang H">H. Fang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wieting, T K" uniqKey="Wieting T">T. K. Wieting</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wang, Q A" uniqKey="Wang Q">Q. A. Wang</name></author><author><name sortKey="Kalantar Zadeh, K" uniqKey="Kalantar Zadeh K">K. Kalantar-Zadeh</name></author><author><name sortKey="Kis, A" uniqKey="Kis A">A. Kis</name></author><author><name sortKey="Coleman, J N" uniqKey="Coleman J">J. N. Coleman</name></author><author><name sortKey="Strano, M S" uniqKey="Strano M">M. S. Strano</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Kam, K K" uniqKey="Kam K">K. K. Kam</name></author><author><name sortKey="Parkinson, B A" uniqKey="Parkinson B">B. A. Parkinson</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Beal, A R" uniqKey="Beal A">A. R. Beal</name></author><author><name sortKey="Hughes, H P" uniqKey="Hughes H">H. P. Hughes</name></author><author><name sortKey="Liang, W Y" uniqKey="Liang W">W. Y. Liang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Traving, M" uniqKey="Traving M">M. Traving</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Finteis, T" uniqKey="Finteis T">T. Finteis</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey="Boker, T" uniqKey="Boker T">T. Boker</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Jiang, H" uniqKey="Jiang H">H. Jiang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Cheiwchanchamnangij, T" uniqKey="Cheiwchanchamnangij T">T. Cheiwchanchamnangij</name></author><author><name sortKey="Lambrecht, W R L" uniqKey="Lambrecht W">W. R. L. Lambrecht</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Enyashin, A" uniqKey="Enyashin A">A. Enyashin</name></author><author><name sortKey="Gemming, S" uniqKey="Gemming S">S. Gemming</name></author><author><name sortKey="Seifert, G" uniqKey="Seifert G">G. Seifert</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Mak, K F" uniqKey="Mak K">K. F. Mak</name></author><author><name sortKey="Lee, C" uniqKey="Lee C">C. Lee</name></author><author><name sortKey="Hone, J" uniqKey="Hone J">J. Hone</name></author><author><name sortKey="Shan, J" uniqKey="Shan J">J. Shan</name></author><author><name sortKey="Heinz, T F" uniqKey="Heinz T">T. F. Heinz</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Splendiani, A" uniqKey="Splendiani A">A. Splendiani</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Korn, T" uniqKey="Korn T">T. Korn</name></author><author><name sortKey="Heydrich, S" uniqKey="Heydrich S">S. Heydrich</name></author><author><name sortKey="Hirmer, M" uniqKey="Hirmer M">M. Hirmer</name></author><author><name sortKey="Schmutzler, J" uniqKey="Schmutzler J">J. Schmutzler</name></author><author><name sortKey="Schuller, C" uniqKey="Schuller C">C. Schuller</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Eda, G" uniqKey="Eda G">G. Eda</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Gutierrez, H R" uniqKey="Gutierrez H">H. R. Gutierrez</name></author><author><name sortKey="Perea Lopez, N" uniqKey="Perea Lopez N">N. Perea-Lopez</name></author><author><name sortKey="Elias, A L" uniqKey="Elias A">A. L. Elias</name></author><author><name sortKey="Berkdemyr, A" uniqKey="Berkdemyr A">A. Berkdemyr</name></author><author><name sortKey="Wang, B" uniqKey="Wang B">B. Wang</name></author><author><name sortKey="Lv, R" uniqKey="Lv R">R. LV</name></author><author><name sortKey="Lopez Urias, F" uniqKey="Lopez Urias F">F. Lopez-Urias</name></author><author><name sortKey="Crespi, V H" uniqKey="Crespi V">V. H. Crespi</name></author><author><name sortKey="Terrones, H" uniqKey="Terrones H">H. Terrones</name></author><author><name sortKey="Terrones, M" uniqKey="Terrones M">M. Terrones</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Xiao, D" uniqKey="Xiao D">D. Xiao</name></author><author><name sortKey="Liu, G B" uniqKey="Liu G">G. B. Liu</name></author><author><name sortKey="Feng, W X" uniqKey="Feng W">W. X. Feng</name></author><author><name sortKey="Xu, X D" uniqKey="Xu X">X. D. Xu</name></author><author><name sortKey="Yao, W" uniqKey="Yao W">W. Yao</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Zeng, H L" uniqKey="Zeng H">H. L. Zeng</name></author><author><name sortKey="Dai, J F" uniqKey="Dai J">J. F. Dai</name></author><author><name sortKey="Yao, W" uniqKey="Yao W">W. Yao</name></author><author><name sortKey="Xiao, D" uniqKey="Xiao D">D. Xiao</name></author><author><name sortKey="Cui, X D" uniqKey="Cui X">X. D. Cui</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Mak, K F" uniqKey="Mak K">K. F. Mak</name></author><author><name sortKey="He, K L" uniqKey="He K">K. L. He</name></author><author><name sortKey="Shan, J" uniqKey="Shan J">J. Shan</name></author><author><name sortKey="Heinz, T F" uniqKey="Heinz T">T. F. Heinz</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lebegue, S" uniqKey="Lebegue S">S. Lebegue</name></author><author><name sortKey="Pillet, S" uniqKey="Pillet S">S. Pillet</name></author><author><name sortKey="Angyan, J G" uniqKey="Angyan J">J. G. Angyan</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ramasubramaniam, A" uniqKey="Ramasubramaniam A">A. Ramasubramaniam</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Li, T S" uniqKey="Li T">T. S. Li</name></author><author><name sortKey="Galli, G L" uniqKey="Galli G">G. L. Galli</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Kuc, A" uniqKey="Kuc A">A. Kuc</name></author><author><name sortKey="Zibouche, N" uniqKey="Zibouche N">N. Zibouche</name></author><author><name sortKey="Heine, T" uniqKey="Heine T">T. Heine</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ramasubramaniam, A" uniqKey="Ramasubramaniam A">A. Ramasubramaniam</name></author><author><name sortKey="Naveh, D" uniqKey="Naveh D">D. Naveh</name></author><author><name sortKey="Towe, E" uniqKey="Towe E">E. Towe</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ding, Y" uniqKey="Ding Y">Y. Ding</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wildervanck, J C" uniqKey="Wildervanck J">J. C. Wildervanck</name></author><author><name sortKey="Jellinek, F" uniqKey="Jellinek F">F. Jellinek</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Khoo, K H" uniqKey="Khoo K">K. H. Khoo</name></author><author><name sortKey="Mazzoni, M S C" uniqKey="Mazzoni M">M. S. C. Mazzoni</name></author><author><name sortKey="Louie, S G" uniqKey="Louie S">S. G. Louie</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Li, H" uniqKey="Li H">H. Li</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Mead, D G" uniqKey="Mead D">D. G. Mead</name></author><author><name sortKey="Irwin, J C" uniqKey="Irwin J">J. C. Irwin</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Bonneau, P R" uniqKey="Bonneau P">P. R. Bonneau</name></author><author><name sortKey="Jarvis, R F" uniqKey="Jarvis R">R. F. Jarvis</name></author><author><name sortKey="Kaner, R B" uniqKey="Kaner R">R. B. Kaner</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="James, P B" uniqKey="James P">P. B. James</name></author><author><name sortKey="Lavik, M T" uniqKey="Lavik M">M. T. Lavik</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Clark, S J" uniqKey="Clark S">S. J. Clark</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ceperley, D M" uniqKey="Ceperley D">D. M. Ceperley</name></author><author><name sortKey="Alder, B J" uniqKey="Alder B">B. J. Alder</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Perdew, J P" uniqKey="Perdew J">J. P. Perdew</name></author><author><name sortKey="Zunger, A" uniqKey="Zunger A">A. Zunger</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Ortmann, F" uniqKey="Ortmann F">F. Ortmann</name></author><author><name sortKey="Bechstedt, F" uniqKey="Bechstedt F">F. Bechstedt</name></author><author><name sortKey="Schmidt, W G" uniqKey="Schmidt W">W. G. Schmidt</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Perdew, J P" uniqKey="Perdew J">J. P. Perdew</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Mahatha, S K" uniqKey="Mahatha S">S. K. Mahatha</name></author><author><name sortKey="Patel, K D" uniqKey="Patel K">K. D. Patel</name></author><author><name sortKey="Menon, K S R" uniqKey="Menon K">K. S. R. Menon</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Refson, K" uniqKey="Refson K">K. Refson</name></author><author><name sortKey="Tulip, P R" uniqKey="Tulip P">P. R. Tulip</name></author><author><name sortKey="Clark, S J" uniqKey="Clark S">S. J. Clark</name></author></analytic></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Sci Rep</journal-id><journal-id journal-id-type="iso-abbrev">Sci Rep</journal-id><journal-title-group><journal-title>Scientific Reports</journal-title></journal-title-group><issn pub-type="epub">2045-2322</issn><publisher><publisher-name>Nature Publishing Group</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">23528957</article-id><article-id pub-id-type="pmc">3607896</article-id><article-id pub-id-type="pii">srep01549</article-id><article-id pub-id-type="doi">10.1038/srep01549</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Terrones</surname><given-names>Humberto</given-names></name><xref ref-type="corresp" rid="c1">a</xref><xref ref-type="aff" rid="a1">1</xref></contrib><contrib contrib-type="author"><name><surname>López-Urías</surname><given-names>Florentino</given-names></name><xref ref-type="aff" rid="a1">1</xref><xref ref-type="aff" rid="a3">3</xref></contrib><contrib contrib-type="author"><name><surname>Terrones</surname><given-names>Mauricio</given-names></name><xref ref-type="aff" rid="a1">1</xref><xref ref-type="aff" rid="a2">2</xref></contrib><aff id="a1"><label>1</label><institution>Department of Physics & Center for 2-Dimensional and Layered Materials, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></aff><aff id="a2"><label>2</label><institution>Department of Materials Science and Engineering and Materials Research Institute, The Pennsylvania State University, University Park</institution>, PA 16802,<country>USA</country></aff><aff id="a3"><label>3</label>On Sabbatical Leave from Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, Lomas 4a. Sección, San Luis Potosí 78216, México.</aff></contrib-group><author-notes><corresp id="c1"><label>a</label><email>hzt2@psu.edu</email></corresp></author-notes><pub-date pub-type="epub"><day>26</day><month>03</month><year>2013</year></pub-date><pub-date pub-type="collection"><year>2013</year></pub-date><volume>3</volume><elocation-id>1549</elocation-id><history><date date-type="received"><day>03</day><month>01</month><year>2013</year></date><date date-type="accepted"><day>11</day><month>03</month><year>2013</year></date></history><permissions><copyright-statement>Copyright © 2013, Macmillan Publishers Limited. All rights reserved</copyright-statement><copyright-year>2013</copyright-year><copyright-holder>Macmillan Publishers Limited. All rights reserved</copyright-holder><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by-nc-nd/3.0/"><pmc-comment>author-paid</pmc-comment>
<license-p>This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit <ext-link ext-link-type="uri" xlink:href="http://creativecommons.org/licenses/by-nc-nd/3.0/">http://creativecommons.org/licenses/by-nc-nd/3.0/</ext-link></license-p></license></permissions><abstract><p>Although bulk hexagonal phases of layered semiconducting transition metal dichalcogenides (STMD) such as MoS<sub>2</sub>, WS<sub>2</sub>, WSe<sub>2 </sub>and MoSe<sub>2</sub> exhibit indirect band gaps, a mono-layer of STMD possesses a direct band gap which could be used in the construction of novel optoelectronic devices, catalysts, sensors and valleytronic components. Unfortunately, the direct band gap only occurs for mono-layered STMD. We have found, using first principles calculations, that by alternating individual layers of different STMD (MoS<sub>2</sub>, WS<sub>2</sub>, WSe<sub>2 </sub>and MoSe<sub>2</sub>) with particular stackings, it is possible to generate direct band gap bi-layers ranging from 0.79 eV to 1.157 eV. Interestingly, in this direct band gap, electrons and holes are physically separated and localized in different layers. We foresee that the alternation of different STMD would result in the fabrication of materials with unprecedented optical and physico-chemical properties that would need further experimental and theoretical investigations.</p></abstract></article-meta></front><floats-group><fig id="f1"><label>Figure 1</label><caption><title>Atomic models representing the bilayer heterostructures of semiconducting transition metal dichalcogenides (STMD).</title><p>(a) Bilayers formed by overlapping WSe<sub>2</sub> on WS<sub>2 </sub>with stacking type B (bulk) denoted as Bilayer (WS<sub>2</sub>, WSe<sub>2</sub>, B); (b) Bilayer formed by placing WSe<sub>2</sub> on MoS<sub>2 </sub>with stacking type A denoted as Bilayer (MoS<sub>2</sub>, WSe<sub>2</sub>, A); (c) Staking type B in which the transition metal atoms are on top of the chalcogen atoms. This is the stacking found in bulk STMD, and (d) Stacking type A in which the chalcogen atoms are on top of each other. The dotted lines indicate the alignment of atoms between layers, and the arrows correspond to the distance dS-Se between chalcogen atoms of different layers (see <xref ref-type="supplementary-material" rid="s1">supplementary information table 2S</xref>).</p></caption><graphic xlink:href="srep01549-f1"></graphic></fig><fig id="f2"><label>Figure 2</label><caption><p>(a) Band structure of bulk hexagonal WS<sub>2</sub> (The blue arrow shows the indirect gap Γ-I); (b) Band structure of a monolayer of WS<sub>2</sub> (note the blue arrow revealing the direct band gap location); (c) Type 1 family of WS<sub>2</sub>-MoS<sub>2</sub> showing the band structure of the bilayer with an A stacking; (d) Type 2 family band structure showing the direct band gap of bilayer (WS<sub>2</sub>, WSe<sub>2</sub>, B); (e) Type 2 family band structure of the direct band gap corresponding to the bilayer (WSe<sub>2</sub>, MoS<sub>2</sub>, A), and (f) the Type 2 family, band structure of the infinite number of layers case: Crystal (WS<sub>2</sub>, WSe<sub>2</sub>, A). The red line indicates the top of the valence band.</p></caption><graphic xlink:href="srep01549-f2"></graphic></fig><fig id="f3"><label>Figure 3</label><caption><p>Type 2 Bilayer (WSe<sub>2</sub>, WS<sub>2</sub>, A): (a) Band structure showing the direct band gap; (b) PDOS showing the d-electrons of W at each of the layers. The blue arrow indicates the states at the top of the valence band caused by W in the WSe<sub>2</sub> layer, and the black arrow shows the states at bottom of the conduction band due to W in the WS<sub>2</sub> layer; (c) PDOS showing the p-electrons of the chalcogen atoms. The green arrow exhibits the states at the top of the valence band of Se in the WSe<sub>2</sub> layer, and the red arrow reveals the states at the bottom of the conduction band of the S atoms in the WS<sub>2</sub> layer; (d) DFT-LDA calculated phonon dispersion for the WS<sub>2</sub> monolayer in red, and the bilayer (WS<sub>2</sub>, WSe<sub>2</sub>, B) in black. The phonon density of states is shown (right hand side), and (e) DFT-LDA Raman intensities due to the different phonon modes in the bilayer (WS<sub>2</sub>-WSe<sub>2</sub>, B) using a laser wave length of 514.5 cm<sup>−1</sup> at 300 K.</p></caption><graphic xlink:href="srep01549-f3"></graphic></fig><fig id="f4"><label>Figure 4</label><caption><p>(a) Type 3 family band structure of the bilayer (WS<sub>2</sub>, MoSe<sub>2</sub>, B) showing the Γ-K band gap; (b) Type 3 band structure showing the direct band gap for the bilayer (MoS<sub>2</sub>, MoSe<sub>2</sub>, A); (c) Type 4 family band structure of the bilayer (WSe<sub>2</sub>, MoSe<sub>2</sub>, B) exhibiting an indirect band gap Γ-I; (d) Type 4 family Bilayer (WSe<sub>2</sub>, MoSe<sub>2</sub>, A) band structure showing the indirect band gap K-I, and (e) PDOS of Bilayer (WSe<sub>2</sub>, MoSe<sub>2</sub>, A) showing the d-electrons of W and Mo at each of the layers. Note that the states at the top of the valence band are mainly due to W in the WSe<sub>2</sub> layer, and the Mo in the MoSe<sub>2</sub> layer provides more states than W; (c) PDOS of Bilayer (WSe<sub>2</sub>, MoSe<sub>2</sub>, A) showing the states due to the p-electrons of the chalcogen atoms.</p></caption><graphic xlink:href="srep01549-f4"></graphic></fig><table-wrap position="float" id="t1"><label>Table 1</label><caption><title>Direct and indirect (in parenthesis) band gaps in eV of hybrids of semiconducting transition metal dichalcogenides (STMD). Systems with a dominant direct band gap at the K point in the Brillouin zone have an asterisk. Cases with “+” show an indirect fundamental band gap Γ-K, and “&” corresponds to a dominant indirect gap K-I</title></caption><table frame="hsides" rules="groups" border="1"><colgroup><col align="left"></col><col align="center"></col><col align="center"></col><col align="center"></col><col align="center"></col></colgroup><thead valign="bottom"><tr><th align="left" valign="top" charoff="50">Hybrid-Structure</th><th align="center" valign="top" charoff="50">Bilayer-Stacking A</th><th align="center" valign="top" charoff="50">Bilayer-Stacking B</th><th align="center" valign="top" charoff="50">Crystal- stacking A</th><th align="center" valign="top" charoff="50">Crystal- stacking B</th></tr></thead><tbody valign="top"><tr><td align="center" valign="top" charoff="50">WS<sub>2</sub>-MoS<sub>2</sub> Type 1</td><td align="center" valign="top" charoff="50">1.695(1.586 Γ-I)</td><td align="center" valign="top" charoff="50">1.708(1.190 Γ-I)</td><td align="center" valign="top" charoff="50">1.669(1.284 Γ-I)</td><td align="center" valign="top" charoff="50">1.664 (0.764 Γ-I)</td></tr><tr><td align="center" valign="top" charoff="50">WS<sub>2</sub>-WSe<sub>2 </sub>Type 2</td><td align="center" valign="top" charoff="50">1.007(1.725 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.068(1.314 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.007(1.406 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.037 (0.883 Γ-I)</td></tr><tr><td align="center" valign="top" charoff="50">MoS<sub>2</sub>-WSe<sub>2</sub>Type 2</td><td align="center" valign="top" charoff="50">0.790(1.525 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">0.891(1.147 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">0.802(1.245 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">0.883 (0.736 Γ-I)</td></tr><tr><td align="center" valign="top" charoff="50">WS<sub>2</sub>-MoSe<sub>2</sub>Type 3</td><td align="center" valign="top" charoff="50">1.154(1.594 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.180(1.052 Γ-K)<bold><sup>+</sup></bold></td><td align="center" valign="top" charoff="50">1.157(1.316 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.155 (0.790 Γ-I)</td></tr><tr><td align="center" valign="top" charoff="50">MoS<sub>2</sub>-MoSe<sub>2</sub>Type 3</td><td align="center" valign="top" charoff="50">0.945(1.560 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">1.013(0.899 Γ-K)<bold><sup>+</sup></bold></td><td align="center" valign="top" charoff="50">0.949(1.260 Γ-I)<bold>*</bold></td><td align="center" valign="top" charoff="50">0.998 (0.699 Γ-I)</td></tr><tr><td align="center" valign="top" charoff="50">WSe<sub>2</sub>-MoSe<sub>2</sub>Type 4</td><td align="center" valign="top" charoff="50">1.443(1.330 K-I)<bold><sup>&</sup></bold></td><td align="center" valign="top" charoff="50">1.471(1.116 Γ-I)</td><td align="center" valign="top" charoff="50">1.444(1.215 K-I)<bold><sup>&</sup></bold></td><td align="center" valign="top" charoff="50">1.418 (0.761 Γ-I)</td></tr></tbody></table></table-wrap></floats-group></pmc><affiliations><list><country><li>Mexique</li><li>États-Unis</li></country></list><tree><country name="États-Unis"><noRegion><name sortKey="Terrones, Humberto" sort="Terrones, Humberto" uniqKey="Terrones H" first="Humberto" last="Terrones">Humberto Terrones</name></noRegion><name sortKey="L Pez Urias, Florentino" sort="L Pez Urias, Florentino" uniqKey="L Pez Urias F" first="Florentino" last="L Pez-Urías">Florentino L Pez-Urías</name><name sortKey="Terrones, Mauricio" sort="Terrones, Mauricio" uniqKey="Terrones M" first="Mauricio" last="Terrones">Mauricio Terrones</name><name sortKey="Terrones, Mauricio" sort="Terrones, Mauricio" uniqKey="Terrones M" first="Mauricio" last="Terrones">Mauricio Terrones</name></country><country name="Mexique"><noRegion><name sortKey="L Pez Urias, Florentino" sort="L Pez Urias, Florentino" uniqKey="L Pez Urias F" first="Florentino" last="L Pez-Urías">Florentino L Pez-Urías</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Ticri/CIDE/explor/CyberinfraV1/Data/Pmc/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000288 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd -nk 000288 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Ticri/CIDE
|area= CyberinfraV1
|flux= Pmc
|étape= Checkpoint
|type= RBID
|clé= PMC:3607896
|texte= Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Pmc/Checkpoint/RBID.i -Sk "pubmed:23528957" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Pmc/Checkpoint/biblio.hfd \
| NlmPubMed2Wicri -a CyberinfraV1
| This area was generated with Dilib version V0.6.25. |  |