Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C 6 O 6 Li 6 electrides
The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C O Li (alk-C O Li -alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrid...
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| Veröffentlicht in: | Heliyon 2023-08, Vol.9 (8), p.e18264 |
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| creator | Kosar, Naveen Wajid, Sunaina Ayub, Khurshid Gilani, Mazhar Amjad Binti Zainal Arfan, Nur Hazimah Sheikh Abdul Hamid, Malai Haniti Imran, Muhammad Sheikh, Nadeem S Mahmood, Tariq |
| description | The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C
O
Li
(alk-C
O
Li
-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E
) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol
is observed for Ca-C
O
Li
-Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C
O
Li
surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV-Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (
). The highest
value of 1.68 × 10
au is calculated for Mg-C
O
Li
-K electride. NLO response is further rationalized by three- and two-level models approach. |
| doi_str_mv | 10.1016/j.heliyon.2023.e18264 |
| format | Article |
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O
Li
(alk-C
O
Li
-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E
) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol
is observed for Ca-C
O
Li
-Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C
O
Li
surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV-Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (
). The highest
value of 1.68 × 10
au is calculated for Mg-C
O
Li
-K electride. NLO response is further rationalized by three- and two-level models approach.</description><identifier>ISSN: 2405-8440</identifier><identifier>EISSN: 2405-8440</identifier><identifier>DOI: 10.1016/j.heliyon.2023.e18264</identifier><identifier>PMID: 37533989</identifier><language>eng</language><publisher>England</publisher><ispartof>Heliyon, 2023-08, Vol.9 (8), p.e18264</ispartof><rights>2023 The Authors.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,864,27923,27924</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37533989$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kosar, Naveen</creatorcontrib><creatorcontrib>Wajid, Sunaina</creatorcontrib><creatorcontrib>Ayub, Khurshid</creatorcontrib><creatorcontrib>Gilani, Mazhar Amjad</creatorcontrib><creatorcontrib>Binti Zainal Arfan, Nur Hazimah</creatorcontrib><creatorcontrib>Sheikh Abdul Hamid, Malai Haniti</creatorcontrib><creatorcontrib>Imran, Muhammad</creatorcontrib><creatorcontrib>Sheikh, Nadeem S</creatorcontrib><creatorcontrib>Mahmood, Tariq</creatorcontrib><title>Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C 6 O 6 Li 6 electrides</title><title>Heliyon</title><addtitle>Heliyon</addtitle><description>The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C
O
Li
(alk-C
O
Li
-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E
) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol
is observed for Ca-C
O
Li
-Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C
O
Li
surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV-Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (
). The highest
value of 1.68 × 10
au is calculated for Mg-C
O
Li
-K electride. NLO response is further rationalized by three- and two-level models approach.</description><issn>2405-8440</issn><issn>2405-8440</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqFjrFuwjAURa2qFaDCJ1C9sR0IdpyEZEYtHVBZ2NErfghTx7Zsp1L-vpEKUrcO994znOEyNhc8E1xUy0t2JqN7Z7Oc5zIjUedVcccmecHLRV0U_P4Pj9ksxgvnXJR11azkiI3lqpSyqZsJ6zcabYKP7Q4CRe9sJECrQBF56EwK-K2doQQD2egxkD324E6gOjTwjOYLjV7-jiUgDOn8Ai0lNBGU86RgDRXshmz1UGTomIJWFKfs4TRINLvuI3t6e92v3xe--2xJHXzQLYb-cPsq_xV-AHjMU74</recordid><startdate>202308</startdate><enddate>202308</enddate><creator>Kosar, Naveen</creator><creator>Wajid, Sunaina</creator><creator>Ayub, Khurshid</creator><creator>Gilani, Mazhar Amjad</creator><creator>Binti Zainal Arfan, Nur Hazimah</creator><creator>Sheikh Abdul Hamid, Malai Haniti</creator><creator>Imran, Muhammad</creator><creator>Sheikh, Nadeem S</creator><creator>Mahmood, Tariq</creator><scope>NPM</scope></search><sort><creationdate>202308</creationdate><title>Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C 6 O 6 Li 6 electrides</title><author>Kosar, Naveen ; Wajid, Sunaina ; Ayub, Khurshid ; Gilani, Mazhar Amjad ; Binti Zainal Arfan, Nur Hazimah ; Sheikh Abdul Hamid, Malai Haniti ; Imran, Muhammad ; Sheikh, Nadeem S ; Mahmood, Tariq</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-pubmed_primary_375339893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kosar, Naveen</creatorcontrib><creatorcontrib>Wajid, Sunaina</creatorcontrib><creatorcontrib>Ayub, Khurshid</creatorcontrib><creatorcontrib>Gilani, Mazhar Amjad</creatorcontrib><creatorcontrib>Binti Zainal Arfan, Nur Hazimah</creatorcontrib><creatorcontrib>Sheikh Abdul Hamid, Malai Haniti</creatorcontrib><creatorcontrib>Imran, Muhammad</creatorcontrib><creatorcontrib>Sheikh, Nadeem S</creatorcontrib><creatorcontrib>Mahmood, Tariq</creatorcontrib><collection>PubMed</collection><jtitle>Heliyon</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kosar, Naveen</au><au>Wajid, Sunaina</au><au>Ayub, Khurshid</au><au>Gilani, Mazhar Amjad</au><au>Binti Zainal Arfan, Nur Hazimah</au><au>Sheikh Abdul Hamid, Malai Haniti</au><au>Imran, Muhammad</au><au>Sheikh, Nadeem S</au><au>Mahmood, Tariq</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C 6 O 6 Li 6 electrides</atitle><jtitle>Heliyon</jtitle><addtitle>Heliyon</addtitle><date>2023-08</date><risdate>2023</risdate><volume>9</volume><issue>8</issue><spage>e18264</spage><pages>e18264-</pages><issn>2405-8440</issn><eissn>2405-8440</eissn><abstract>The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C
O
Li
(alk-C
O
Li
-alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E
) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol
is observed for Ca-C
O
Li
-Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C
O
Li
surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV-Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability (
). The highest
value of 1.68 × 10
au is calculated for Mg-C
O
Li
-K electride. NLO response is further rationalized by three- and two-level models approach.</abstract><cop>England</cop><pmid>37533989</pmid><doi>10.1016/j.heliyon.2023.e18264</doi></addata></record> |
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| language | eng |
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| source | DOAJ Directory of Open Access Journals; EZB-FREE-00999 freely available EZB journals; PubMed Central; Alma/SFX Local Collection |
| title | Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C 6 O 6 Li 6 electrides |
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