The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers
The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS 2 ) monolayers have been investigated through first-principles calculations. It is shown that the MoS 2 monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However...
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| Veröffentlicht in: | Nanoscale research letters 2014-10, Vol.9 (1), p.554-554, Article 554 |
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| creator | Xu, Wei-bin Huang, Bao-jun Li, Ping Li, Feng Zhang, Chang-wen Wang, Pei-ji |
| description | The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS
2
) monolayers have been investigated through first-principles calculations. It is shown that the MoS
2
monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS
2
is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices. |
| doi_str_mv | 10.1186/1556-276X-9-554 |
| format | Article |
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2
) monolayers have been investigated through first-principles calculations. It is shown that the MoS
2
monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS
2
is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices.</description><identifier>ISSN: 1931-7573</identifier><identifier>ISSN: 1556-276X</identifier><identifier>EISSN: 1556-276X</identifier><identifier>DOI: 10.1186/1556-276X-9-554</identifier><identifier>PMID: 25317103</identifier><language>eng</language><publisher>New York: Springer New York</publisher><subject>Chemistry and Materials Science ; Materials Science ; Molecular Medicine ; Nano Express ; Nanochemistry ; Nanoscale Science and Technology ; Nanotechnology ; Nanotechnology and Microengineering</subject><ispartof>Nanoscale research letters, 2014-10, Vol.9 (1), p.554-554, Article 554</ispartof><rights>Xu et al.; licensee Springer. 2014. This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( ), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.</rights><rights>Copyright © 2014 Xu et al.; licensee Springer. 2014 Xu et al.; licensee Springer.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c434t-e2618f31852fc51671006f87552a2f6f6d55947379d6ae889366437b002b33b3</citedby><cites>FETCH-LOGICAL-c434t-e2618f31852fc51671006f87552a2f6f6d55947379d6ae889366437b002b33b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4194453/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC4194453/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,53791,53793</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/25317103$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Xu, Wei-bin</creatorcontrib><creatorcontrib>Huang, Bao-jun</creatorcontrib><creatorcontrib>Li, Ping</creatorcontrib><creatorcontrib>Li, Feng</creatorcontrib><creatorcontrib>Zhang, Chang-wen</creatorcontrib><creatorcontrib>Wang, Pei-ji</creatorcontrib><title>The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers</title><title>Nanoscale research letters</title><addtitle>Nanoscale Res Lett</addtitle><addtitle>Nanoscale Res Lett</addtitle><description>The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS
2
) monolayers have been investigated through first-principles calculations. It is shown that the MoS
2
monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS
2
is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices.</description><subject>Chemistry and Materials Science</subject><subject>Materials Science</subject><subject>Molecular Medicine</subject><subject>Nano Express</subject><subject>Nanochemistry</subject><subject>Nanoscale Science and Technology</subject><subject>Nanotechnology</subject><subject>Nanotechnology and Microengineering</subject><issn>1931-7573</issn><issn>1556-276X</issn><issn>1556-276X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><recordid>eNp1kTtv2zAUhYkiRZ1H524FxwxRzTelpUBj5FEgj6Eegi4ETV3ZCmRSJaUA_veha9dIhk4keD6ee3EOQl8o-UZpqaZUSlUwrZ6KqpBSfEDHh5ejfK84LbTUfIJOUnomRGii1Sc0YZJTTQk_Rr_nK8DQgRti8K3DaYijG8YI2Poah35one1wH0MPcWgh4dDge_9XvLzAswv8gF0o6izX-D78YngdfOjsBmI6Qx8b2yX4vD9P0fz6aj67Le4eb37OftwVTnAxFMAULRtOS8kaJ6nKexHVlFpKZlmjGlVLWQnNdVUrC2VZcaUE1wtC2ILzBT9F33e2_bhYQ-3AD9F2po_t2saNCbY17xXfrswyvBhBKyEkzwbne4MY_oyQBrNuk4Ousx7CmAxVlFUlUUpldLpDXQwpRWgOYygx20LMNn6zjd9UJheSf3x9u92B_9dABsgOSFnyS4jmOYzR58D-6_kKnc-UOQ</recordid><startdate>20141006</startdate><enddate>20141006</enddate><creator>Xu, Wei-bin</creator><creator>Huang, Bao-jun</creator><creator>Li, Ping</creator><creator>Li, Feng</creator><creator>Zhang, Chang-wen</creator><creator>Wang, Pei-ji</creator><general>Springer New York</general><general>Springer</general><scope>C6C</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20141006</creationdate><title>The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers</title><author>Xu, Wei-bin ; Huang, Bao-jun ; Li, Ping ; Li, Feng ; Zhang, Chang-wen ; Wang, Pei-ji</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c434t-e2618f31852fc51671006f87552a2f6f6d55947379d6ae889366437b002b33b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Chemistry and Materials Science</topic><topic>Materials Science</topic><topic>Molecular Medicine</topic><topic>Nano Express</topic><topic>Nanochemistry</topic><topic>Nanoscale Science and Technology</topic><topic>Nanotechnology</topic><topic>Nanotechnology and Microengineering</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Xu, Wei-bin</creatorcontrib><creatorcontrib>Huang, Bao-jun</creatorcontrib><creatorcontrib>Li, Ping</creatorcontrib><creatorcontrib>Li, Feng</creatorcontrib><creatorcontrib>Zhang, Chang-wen</creatorcontrib><creatorcontrib>Wang, Pei-ji</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Nanoscale research letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Xu, Wei-bin</au><au>Huang, Bao-jun</au><au>Li, Ping</au><au>Li, Feng</au><au>Zhang, Chang-wen</au><au>Wang, Pei-ji</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers</atitle><jtitle>Nanoscale research letters</jtitle><stitle>Nanoscale Res Lett</stitle><addtitle>Nanoscale Res Lett</addtitle><date>2014-10-06</date><risdate>2014</risdate><volume>9</volume><issue>1</issue><spage>554</spage><epage>554</epage><pages>554-554</pages><artnum>554</artnum><issn>1931-7573</issn><issn>1556-276X</issn><eissn>1556-276X</eissn><abstract>The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS
2
) monolayers have been investigated through first-principles calculations. It is shown that the MoS
2
monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS
2
is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices.</abstract><cop>New York</cop><pub>Springer New York</pub><pmid>25317103</pmid><doi>10.1186/1556-276X-9-554</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Chemistry and Materials Science Materials Science Molecular Medicine Nano Express Nanochemistry Nanoscale Science and Technology Nanotechnology Nanotechnology and Microengineering |
| title | The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers |
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