First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst
The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO 3 crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzer...
Gespeichert in:
| Veröffentlicht in: | SN applied sciences 2020-02, Vol.2 (2), p.251, Article 251 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 2 |
| container_start_page | 251 |
| container_title | SN applied sciences |
| container_volume | 2 |
| creator | Islam, Mohammad Jahidul Kumer, Ajoy |
| description | The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO
3
crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE0), the band gap was found 0.301 eV. To recognize the character of photocatalyst activity, the optical properties were calculated. On the other hand, it was improved by using the doped of 0.22 portions Se metalloid in the crystals, its band gap was 0.16 eV whatever photocatalytic activity was increased. The second point is the optical properties as well as absorption, reflection, refractive index, conductivity, dielectric function, and loss function. After doping by Se with AgSbO
3
, the optical properties are regularly changed and increased the photocatalytic effect due to the hybridization of 4
s
, 3
d
and 4
p
orbitals of Se with 5
s
, 4
d
and 5
p
orbitals of Sb. |
| doi_str_mv | 10.1007/s42452-020-2058-z |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2788446388</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2788446388</sourcerecordid><originalsourceid>FETCH-LOGICAL-c359t-b29542be4523685237f84e499fe24309385b9693cfdf72105295b43078171cf73</originalsourceid><addsrcrecordid>eNp1kL1OwzAUhS0EElXpA7BFYsXFf4ntsaooIFXqUJitxLVLqhAH2xnSp8chCCYW--j6nHuvPwBuMVpihPhDYITlBCKCIEG5gOcLMCM5oZBKji9_dUGvwSKEE0KIcEmZoDMQN7UPEXa-bnXdNSZkIfaHIXM2Cd_r2Puyuc9MY3T0rq11VraHzHWx1mWTdd51xsc6xVJgddxXO_ptGCVacrE3aElIKnbvLjpdxrIZQrwBV7Zsgln83HPwtnl8XT_D7e7pZb3aQk1zGWFFZM5IZdLfaCHSwa1ghklpDWEUSSryShaSanuwnGCUJ3-VHrjAHGvL6RzcTX3Tnp-9CVGdXO_bNFIRLgRjBRUiufDk0t6F4I1VicZH6QeFkRr5qomvSnzVyFedU4ZMmTCSOxr_1_n_0BexjnwZ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2788446388</pqid></control><display><type>article</type><title>First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst</title><source>EZB-FREE-00999 freely available EZB journals</source><creator>Islam, Mohammad Jahidul ; Kumer, Ajoy</creator><creatorcontrib>Islam, Mohammad Jahidul ; Kumer, Ajoy</creatorcontrib><description>The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO
3
crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE0), the band gap was found 0.301 eV. To recognize the character of photocatalyst activity, the optical properties were calculated. On the other hand, it was improved by using the doped of 0.22 portions Se metalloid in the crystals, its band gap was 0.16 eV whatever photocatalytic activity was increased. The second point is the optical properties as well as absorption, reflection, refractive index, conductivity, dielectric function, and loss function. After doping by Se with AgSbO
3
, the optical properties are regularly changed and increased the photocatalytic effect due to the hybridization of 4
s
, 3
d
and 4
p
orbitals of Se with 5
s
, 4
d
and 5
p
orbitals of Sb.</description><identifier>ISSN: 2523-3963</identifier><identifier>EISSN: 2523-3971</identifier><identifier>DOI: 10.1007/s42452-020-2058-z</identifier><language>eng</language><publisher>Cham: Springer International Publishing</publisher><subject>Applied and Technical Physics ; Catalytic activity ; Chemistry/Food Science ; Crystal structure ; Crystals ; Density ; Earth Sciences ; Energy gap ; Engineering ; Environment ; First principles ; Hybridization ; Materials Science ; Materials Science: Photocatalysis and Electrocatalysis: Latest News and Research ; Optical properties ; Orbitals ; Photocatalysis ; Photocatalysts ; Refractivity ; Research Article ; Symmetry</subject><ispartof>SN applied sciences, 2020-02, Vol.2 (2), p.251, Article 251</ispartof><rights>Springer Nature Switzerland AG 2020</rights><rights>Springer Nature Switzerland AG 2020.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c359t-b29542be4523685237f84e499fe24309385b9693cfdf72105295b43078171cf73</citedby><cites>FETCH-LOGICAL-c359t-b29542be4523685237f84e499fe24309385b9693cfdf72105295b43078171cf73</cites><orcidid>0000-0001-5136-6166 ; 0000-0002-4125-8222</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>Islam, Mohammad Jahidul</creatorcontrib><creatorcontrib>Kumer, Ajoy</creatorcontrib><title>First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst</title><title>SN applied sciences</title><addtitle>SN Appl. Sci</addtitle><description>The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO
3
crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE0), the band gap was found 0.301 eV. To recognize the character of photocatalyst activity, the optical properties were calculated. On the other hand, it was improved by using the doped of 0.22 portions Se metalloid in the crystals, its band gap was 0.16 eV whatever photocatalytic activity was increased. The second point is the optical properties as well as absorption, reflection, refractive index, conductivity, dielectric function, and loss function. After doping by Se with AgSbO
3
, the optical properties are regularly changed and increased the photocatalytic effect due to the hybridization of 4
s
, 3
d
and 4
p
orbitals of Se with 5
s
, 4
d
and 5
p
orbitals of Sb.</description><subject>Applied and Technical Physics</subject><subject>Catalytic activity</subject><subject>Chemistry/Food Science</subject><subject>Crystal structure</subject><subject>Crystals</subject><subject>Density</subject><subject>Earth Sciences</subject><subject>Energy gap</subject><subject>Engineering</subject><subject>Environment</subject><subject>First principles</subject><subject>Hybridization</subject><subject>Materials Science</subject><subject>Materials Science: Photocatalysis and Electrocatalysis: Latest News and Research</subject><subject>Optical properties</subject><subject>Orbitals</subject><subject>Photocatalysis</subject><subject>Photocatalysts</subject><subject>Refractivity</subject><subject>Research Article</subject><subject>Symmetry</subject><issn>2523-3963</issn><issn>2523-3971</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kL1OwzAUhS0EElXpA7BFYsXFf4ntsaooIFXqUJitxLVLqhAH2xnSp8chCCYW--j6nHuvPwBuMVpihPhDYITlBCKCIEG5gOcLMCM5oZBKji9_dUGvwSKEE0KIcEmZoDMQN7UPEXa-bnXdNSZkIfaHIXM2Cd_r2Puyuc9MY3T0rq11VraHzHWx1mWTdd51xsc6xVJgddxXO_ptGCVacrE3aElIKnbvLjpdxrIZQrwBV7Zsgln83HPwtnl8XT_D7e7pZb3aQk1zGWFFZM5IZdLfaCHSwa1ghklpDWEUSSryShaSanuwnGCUJ3-VHrjAHGvL6RzcTX3Tnp-9CVGdXO_bNFIRLgRjBRUiufDk0t6F4I1VicZH6QeFkRr5qomvSnzVyFedU4ZMmTCSOxr_1_n_0BexjnwZ</recordid><startdate>20200201</startdate><enddate>20200201</enddate><creator>Islam, Mohammad Jahidul</creator><creator>Kumer, Ajoy</creator><general>Springer International Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-5136-6166</orcidid><orcidid>https://orcid.org/0000-0002-4125-8222</orcidid></search><sort><creationdate>20200201</creationdate><title>First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst</title><author>Islam, Mohammad Jahidul ; Kumer, Ajoy</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c359t-b29542be4523685237f84e499fe24309385b9693cfdf72105295b43078171cf73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Applied and Technical Physics</topic><topic>Catalytic activity</topic><topic>Chemistry/Food Science</topic><topic>Crystal structure</topic><topic>Crystals</topic><topic>Density</topic><topic>Earth Sciences</topic><topic>Energy gap</topic><topic>Engineering</topic><topic>Environment</topic><topic>First principles</topic><topic>Hybridization</topic><topic>Materials Science</topic><topic>Materials Science: Photocatalysis and Electrocatalysis: Latest News and Research</topic><topic>Optical properties</topic><topic>Orbitals</topic><topic>Photocatalysis</topic><topic>Photocatalysts</topic><topic>Refractivity</topic><topic>Research Article</topic><topic>Symmetry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Islam, Mohammad Jahidul</creatorcontrib><creatorcontrib>Kumer, Ajoy</creatorcontrib><collection>CrossRef</collection><jtitle>SN applied sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Islam, Mohammad Jahidul</au><au>Kumer, Ajoy</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst</atitle><jtitle>SN applied sciences</jtitle><stitle>SN Appl. Sci</stitle><date>2020-02-01</date><risdate>2020</risdate><volume>2</volume><issue>2</issue><spage>251</spage><pages>251-</pages><artnum>251</artnum><issn>2523-3963</issn><eissn>2523-3971</eissn><abstract>The electronic band structures, density of state, partial density of state, optical properties, and photocatalytic activities under visible light were investigated using first principle method for AgSbO
3
crystal and Se doped. Using generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE0), the band gap was found 0.301 eV. To recognize the character of photocatalyst activity, the optical properties were calculated. On the other hand, it was improved by using the doped of 0.22 portions Se metalloid in the crystals, its band gap was 0.16 eV whatever photocatalytic activity was increased. The second point is the optical properties as well as absorption, reflection, refractive index, conductivity, dielectric function, and loss function. After doping by Se with AgSbO
3
, the optical properties are regularly changed and increased the photocatalytic effect due to the hybridization of 4
s
, 3
d
and 4
p
orbitals of Se with 5
s
, 4
d
and 5
p
orbitals of Sb.</abstract><cop>Cham</cop><pub>Springer International Publishing</pub><doi>10.1007/s42452-020-2058-z</doi><orcidid>https://orcid.org/0000-0001-5136-6166</orcidid><orcidid>https://orcid.org/0000-0002-4125-8222</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2523-3963 |
| ispartof | SN applied sciences, 2020-02, Vol.2 (2), p.251, Article 251 |
| issn | 2523-3963 2523-3971 |
| language | eng |
| recordid | cdi_proquest_journals_2788446388 |
| source | EZB-FREE-00999 freely available EZB journals |
| subjects | Applied and Technical Physics Catalytic activity Chemistry/Food Science Crystal structure Crystals Density Earth Sciences Energy gap Engineering Environment First principles Hybridization Materials Science Materials Science: Photocatalysis and Electrocatalysis: Latest News and Research Optical properties Orbitals Photocatalysis Photocatalysts Refractivity Research Article Symmetry |
| title | First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-04T21%3A35%3A45IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First-principles%20study%20of%20structural,%20electronic%20and%20optical%20properties%20of%20AgSbO3%20and%20AgSb0.78Se0.22O3%20photocatalyst&rft.jtitle=SN%20applied%20sciences&rft.au=Islam,%20Mohammad%20Jahidul&rft.date=2020-02-01&rft.volume=2&rft.issue=2&rft.spage=251&rft.pages=251-&rft.artnum=251&rft.issn=2523-3963&rft.eissn=2523-3971&rft_id=info:doi/10.1007/s42452-020-2058-z&rft_dat=%3Cproquest_cross%3E2788446388%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2788446388&rft_id=info:pmid/&rfr_iscdi=true |