Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3
Orthorhombic α − MoO 3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes, which can be...
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| Veröffentlicht in: | Journal of applied physics 2021-09, Vol.130 (10) |
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| creator | Ratnaparkhe, Amol Kumar Radha, Santosh Lambrecht, Walter R. L. |
| description | Orthorhombic
α
−
MoO
3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes, which can be measured by a combination of infrared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which “double layers” of
Mo
2
O
6, which are weakly van der Waals bonded in the
α-structure, are isolated. Shifts in phonon frequencies are analyzed. |
| doi_str_mv | 10.1063/5.0060718 |
| format | Article |
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α
−
MoO
3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes, which can be measured by a combination of infrared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which “double layers” of
Mo
2
O
6, which are weakly van der Waals bonded in the
α-structure, are isolated. Shifts in phonon frequencies are analyzed.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/5.0060718</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Applied physics ; Bonding strength ; First principles ; Infrared spectra ; Mathematical analysis ; Molybdenum trioxide ; Monolayers ; Phonons ; Raman spectra ; Raman spectroscopy ; Spectrum analysis ; Thin films</subject><ispartof>Journal of applied physics, 2021-09, Vol.130 (10)</ispartof><rights>Author(s)</rights><rights>2021 Author(s). Published under an exclusive license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c292t-64bd2e49400aaa2dae23012fee9560c70109a141686c84b8fc786a4d4547fa943</citedby><cites>FETCH-LOGICAL-c292t-64bd2e49400aaa2dae23012fee9560c70109a141686c84b8fc786a4d4547fa943</cites><orcidid>0000-0002-5377-0143 ; 0000-0002-9967-2434 ; 0000-0003-3871-006X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jap/article-lookup/doi/10.1063/5.0060718$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,778,782,792,4500,27907,27908,76135</link.rule.ids></links><search><creatorcontrib>Ratnaparkhe, Amol</creatorcontrib><creatorcontrib>Kumar Radha, Santosh</creatorcontrib><creatorcontrib>Lambrecht, Walter R. L.</creatorcontrib><title>Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3</title><title>Journal of applied physics</title><description>Orthorhombic
α
−
MoO
3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes, which can be measured by a combination of infrared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which “double layers” of
Mo
2
O
6, which are weakly van der Waals bonded in the
α-structure, are isolated. Shifts in phonon frequencies are analyzed.</description><subject>Applied physics</subject><subject>Bonding strength</subject><subject>First principles</subject><subject>Infrared spectra</subject><subject>Mathematical analysis</subject><subject>Molybdenum trioxide</subject><subject>Monolayers</subject><subject>Phonons</subject><subject>Raman spectra</subject><subject>Raman spectroscopy</subject><subject>Spectrum analysis</subject><subject>Thin films</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kE1OwzAQhS0EEqWw4AaWWIFIGTu2Yy9RxZ8EqoRgHU0dR02VxMVOF92xhC034SIcoichpV2zmZHefPOe9Ag5ZTBioNIrOQJQkDG9RwYMtEkyKWGfDAA4S7TJzCE5inEOwJhOzYCUY6ztssbOFXQx861vaeMLFy9p1ZYBQy9jW9BnbLClceFsF7A_UR-6mQ8z30wrS3--1--f64-vfj75Sfr30fReNa5coBvpmByUWEd3sttD8np78zK-Tx4ndw_j68fEcsO7RIlpwZ0wAgAReYGOp8B46ZyRCmwGDAwywZRWVoupLm2mFYpCSJGVaEQ6JGdb30Xwb0sXu3zul6HtI3MuMw5SMWl66nxL2eBjDK7MF6FqMKxyBvmmxlzmuxp79mLLRlt12FW-_Qf-BcCBdCo</recordid><startdate>20210914</startdate><enddate>20210914</enddate><creator>Ratnaparkhe, Amol</creator><creator>Kumar Radha, Santosh</creator><creator>Lambrecht, Walter R. L.</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-5377-0143</orcidid><orcidid>https://orcid.org/0000-0002-9967-2434</orcidid><orcidid>https://orcid.org/0000-0003-3871-006X</orcidid></search><sort><creationdate>20210914</creationdate><title>Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3</title><author>Ratnaparkhe, Amol ; Kumar Radha, Santosh ; Lambrecht, Walter R. L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c292t-64bd2e49400aaa2dae23012fee9560c70109a141686c84b8fc786a4d4547fa943</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Applied physics</topic><topic>Bonding strength</topic><topic>First principles</topic><topic>Infrared spectra</topic><topic>Mathematical analysis</topic><topic>Molybdenum trioxide</topic><topic>Monolayers</topic><topic>Phonons</topic><topic>Raman spectra</topic><topic>Raman spectroscopy</topic><topic>Spectrum analysis</topic><topic>Thin films</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ratnaparkhe, Amol</creatorcontrib><creatorcontrib>Kumar Radha, Santosh</creatorcontrib><creatorcontrib>Lambrecht, Walter R. L.</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ratnaparkhe, Amol</au><au>Kumar Radha, Santosh</au><au>Lambrecht, Walter R. L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3</atitle><jtitle>Journal of applied physics</jtitle><date>2021-09-14</date><risdate>2021</risdate><volume>130</volume><issue>10</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>Orthorhombic
α
−
MoO
3 is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultra-thin film or monolayer. In this paper, we present a first-principles computational study of its vibrational properties. Our focus is on the zone center modes, which can be measured by a combination of infrared and Raman spectroscopy. The polarization dependent spectra are simulated. Calculations are also performed for a monolayer form in which “double layers” of
Mo
2
O
6, which are weakly van der Waals bonded in the
α-structure, are isolated. Shifts in phonon frequencies are analyzed.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0060718</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0002-5377-0143</orcidid><orcidid>https://orcid.org/0000-0002-9967-2434</orcidid><orcidid>https://orcid.org/0000-0003-3871-006X</orcidid></addata></record> |
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| identifier | ISSN: 0021-8979 |
| ispartof | Journal of applied physics, 2021-09, Vol.130 (10) |
| issn | 0021-8979 1089-7550 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_5_0060718 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Applied physics Bonding strength First principles Infrared spectra Mathematical analysis Molybdenum trioxide Monolayers Phonons Raman spectra Raman spectroscopy Spectrum analysis Thin films |
| title | Calculated phonon modes, infrared and Raman spectra in orthorhombic α − MoO3 and monolayer MoO3 |
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