Dependence of topological and optical properties on surface-terminated groups in two-dimensional molybdenum dinitride and tungsten dinitride nanosheets
Using ab initio methods, the topological and optical properties of surface-functionalized XN 2 sheets (X = Mo, W) were investigated. Based on first principles calculations and the K · p effective model, the existence of topological nodal-line states in potassium-functionalized XN 2 sheets (K 2 MoN 2...
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creator | Ebrahimian, Ali Dadsetani, Mehrdad |
description | Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated. Based on first principles calculations and the
K
·
p
effective model, the existence of topological nodal-line states in potassium-functionalized XN
2
sheets (K
2
MoN
2
and K
2
WN
2
) is reported. This study shows that a nodal line ring exists near the Fermi level in the absence of spin-orbit coupling (SOC). When SOC is included, the band-crossing points are gapped, giving rise to a new nodal ring along
Γ
-
K
. This band-crossing is protected due to the existence of mirror reflection and time-reversal symmetry. These calculations demonstrate the inclusion of electron-hole (e-h) interactions, which were further confirmed through the optical absorption of functionalized MoN
2
, revealing the presence of strongly bound excitons below the absorption onset where they depend strongly on the terminated surface groups. Moreover, the surface terminated groups change the energy distribution range of the exciton, which can be used to tune the absorption of infrared (IR) and visible light. Interestingly, F
2
MoN
2
has several strongly bound excitons, with the first exciton having a binding energy of 1.35 eV, larger than the corresponding one in the transition metal dichalcogenide MoS
2
.
Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated. |
doi_str_mv | 10.1039/c7cp05844f |
format | Article |
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ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated. Based on first principles calculations and the
K
·
p
effective model, the existence of topological nodal-line states in potassium-functionalized XN
2
sheets (K
2
MoN
2
and K
2
WN
2
) is reported. This study shows that a nodal line ring exists near the Fermi level in the absence of spin-orbit coupling (SOC). When SOC is included, the band-crossing points are gapped, giving rise to a new nodal ring along
Γ
-
K
. This band-crossing is protected due to the existence of mirror reflection and time-reversal symmetry. These calculations demonstrate the inclusion of electron-hole (e-h) interactions, which were further confirmed through the optical absorption of functionalized MoN
2
, revealing the presence of strongly bound excitons below the absorption onset where they depend strongly on the terminated surface groups. Moreover, the surface terminated groups change the energy distribution range of the exciton, which can be used to tune the absorption of infrared (IR) and visible light. Interestingly, F
2
MoN
2
has several strongly bound excitons, with the first exciton having a binding energy of 1.35 eV, larger than the corresponding one in the transition metal dichalcogenide MoS
2
.
Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c7cp05844f</identifier><identifier>PMID: 29115326</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Absorption ; Energy distribution ; Excitons ; First principles ; Infrared radiation ; Molybdenum disulfide ; Nanosheets ; Optical properties ; Sheets ; Surface chemistry ; Tungsten</subject><ispartof>Physical chemistry chemical physics : PCCP, 2017-11, Vol.19 (45), p.331-339</ispartof><rights>Copyright Royal Society of Chemistry 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-b2ae9665fce2d260e2c23101b374084a5efdf441e883c066f53ebd3877b097c73</citedby><cites>FETCH-LOGICAL-c363t-b2ae9665fce2d260e2c23101b374084a5efdf441e883c066f53ebd3877b097c73</cites><orcidid>0000-0002-7677-0517 ; 0000-0001-8145-4087</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29115326$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ebrahimian, Ali</creatorcontrib><creatorcontrib>Dadsetani, Mehrdad</creatorcontrib><title>Dependence of topological and optical properties on surface-terminated groups in two-dimensional molybdenum dinitride and tungsten dinitride nanosheets</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated. Based on first principles calculations and the
K
·
p
effective model, the existence of topological nodal-line states in potassium-functionalized XN
2
sheets (K
2
MoN
2
and K
2
WN
2
) is reported. This study shows that a nodal line ring exists near the Fermi level in the absence of spin-orbit coupling (SOC). When SOC is included, the band-crossing points are gapped, giving rise to a new nodal ring along
Γ
-
K
. This band-crossing is protected due to the existence of mirror reflection and time-reversal symmetry. These calculations demonstrate the inclusion of electron-hole (e-h) interactions, which were further confirmed through the optical absorption of functionalized MoN
2
, revealing the presence of strongly bound excitons below the absorption onset where they depend strongly on the terminated surface groups. Moreover, the surface terminated groups change the energy distribution range of the exciton, which can be used to tune the absorption of infrared (IR) and visible light. Interestingly, F
2
MoN
2
has several strongly bound excitons, with the first exciton having a binding energy of 1.35 eV, larger than the corresponding one in the transition metal dichalcogenide MoS
2
.
Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated.</description><subject>Absorption</subject><subject>Energy distribution</subject><subject>Excitons</subject><subject>First principles</subject><subject>Infrared radiation</subject><subject>Molybdenum disulfide</subject><subject>Nanosheets</subject><subject>Optical properties</subject><subject>Sheets</subject><subject>Surface chemistry</subject><subject>Tungsten</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp90U1vFSEUBmBibOyHbtxrMN00JtPyMcPMLM21rU2atAu7njBwuNLMAAKTpr_Evyu9t16Ni644gYdDDi9C7yk5pYT3Z6pVgTRdXZtX6IDWglc96erXu7oV--gwpXtCCG0of4P2WU9pw5k4QL--QgCnwSnA3uDsg5_82io5Yek09iFv6hB9gJgtJOwdTks0UkGVIc7WyQwar6NfQsLW4fzgK21ncMl6V67OfnocywPLjLV1NkerYdM7L26dMrh_tp10Pv0AyOkt2jNySvDueT1Cdxfn31ffquuby6vVl-tKccFzNTIJvRCNUcA0EwSYYpwSOvK2Ln8gGzDa1DWFruOKCGEaDqPmXduOpG9Vy4_QybZvmfDnAikPs00Kpkk68EsaaC9o1_Qde6LH_9F7v8QyYhoYoaTjNaOiqM9bpaJPKYIZQrSzjI8DJcNTXMOqXd1u4roo-ONzy2WcQe_on3wK-LQFMand6d-8h6BNMR9eMvw3KyqotQ</recordid><startdate>20171122</startdate><enddate>20171122</enddate><creator>Ebrahimian, Ali</creator><creator>Dadsetani, Mehrdad</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-7677-0517</orcidid><orcidid>https://orcid.org/0000-0001-8145-4087</orcidid></search><sort><creationdate>20171122</creationdate><title>Dependence of topological and optical properties on surface-terminated groups in two-dimensional molybdenum dinitride and tungsten dinitride nanosheets</title><author>Ebrahimian, Ali ; Dadsetani, Mehrdad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-b2ae9665fce2d260e2c23101b374084a5efdf441e883c066f53ebd3877b097c73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Absorption</topic><topic>Energy distribution</topic><topic>Excitons</topic><topic>First principles</topic><topic>Infrared radiation</topic><topic>Molybdenum disulfide</topic><topic>Nanosheets</topic><topic>Optical properties</topic><topic>Sheets</topic><topic>Surface chemistry</topic><topic>Tungsten</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ebrahimian, Ali</creatorcontrib><creatorcontrib>Dadsetani, Mehrdad</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ebrahimian, Ali</au><au>Dadsetani, Mehrdad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dependence of topological and optical properties on surface-terminated groups in two-dimensional molybdenum dinitride and tungsten dinitride nanosheets</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2017-11-22</date><risdate>2017</risdate><volume>19</volume><issue>45</issue><spage>331</spage><epage>339</epage><pages>331-339</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated. Based on first principles calculations and the
K
·
p
effective model, the existence of topological nodal-line states in potassium-functionalized XN
2
sheets (K
2
MoN
2
and K
2
WN
2
) is reported. This study shows that a nodal line ring exists near the Fermi level in the absence of spin-orbit coupling (SOC). When SOC is included, the band-crossing points are gapped, giving rise to a new nodal ring along
Γ
-
K
. This band-crossing is protected due to the existence of mirror reflection and time-reversal symmetry. These calculations demonstrate the inclusion of electron-hole (e-h) interactions, which were further confirmed through the optical absorption of functionalized MoN
2
, revealing the presence of strongly bound excitons below the absorption onset where they depend strongly on the terminated surface groups. Moreover, the surface terminated groups change the energy distribution range of the exciton, which can be used to tune the absorption of infrared (IR) and visible light. Interestingly, F
2
MoN
2
has several strongly bound excitons, with the first exciton having a binding energy of 1.35 eV, larger than the corresponding one in the transition metal dichalcogenide MoS
2
.
Using
ab initio
methods, the topological and optical properties of surface-functionalized XN
2
sheets (X = Mo, W) were investigated.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>29115326</pmid><doi>10.1039/c7cp05844f</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-7677-0517</orcidid><orcidid>https://orcid.org/0000-0001-8145-4087</orcidid></addata></record> |
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issn | 1463-9076 1463-9084 |
language | eng |
recordid | cdi_pubmed_primary_29115326 |
source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
subjects | Absorption Energy distribution Excitons First principles Infrared radiation Molybdenum disulfide Nanosheets Optical properties Sheets Surface chemistry Tungsten |
title | Dependence of topological and optical properties on surface-terminated groups in two-dimensional molybdenum dinitride and tungsten dinitride nanosheets |
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